GENERAL INFO

Title: Monoterpenes-50-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193052
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.642733048 Eh
Zero-point correction 0.234336 Eh
Thermal correction to Energy 0.244563 Eh
Thermal correction to Enthalpy 0.245507 Eh
Thermal correction to Gibbs Free Energy 0.200196 Eh
Sum of electronic and zero-point Energies -390.408397 Eh
Sum of electronic and thermal Energies -390.398171 Eh
Sum of electronic and thermal Enthalpies -390.397226 Eh
Sum of electronic and thermal Free Energies -390.442537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 0.0075 0.0554 0.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4592 -62.1504 -63.6195 -0.0194 0.2726 0.5762

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Energies

Energy Value Units
SCF Done: -390.642733048 Eh
Zero-point correction 0.234336 Eh
Thermal correction to Energy 0.244563 Eh
Thermal correction to Enthalpy 0.245507 Eh
Thermal correction to Gibbs Free Energy 0.200196 Eh
Sum of electronic and zero-point Energies -390.408397 Eh
Sum of electronic and thermal Energies -390.398171 Eh
Sum of electronic and thermal Enthalpies -390.397226 Eh
Sum of electronic and thermal Free Energies -390.442537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1423 0.0074 0.0554 0.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4592 -62.1505 -63.6195 -0.0194 0.2726 0.5762

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Energies

Energy Value Units
SCF Done: -387.895306557 Eh

alpha-alpha T2 = 0.5818207317e-01 E2 = -0.1647028652e+00
alpha-beta T2 = 0.3396751132e+00 E2 = -0.9855433084e+00
beta-beta T2 = 0.5818207317e-01 E2 = -0.1647028652e+00
ANorm 0.1206664518e+01
E2 -0.1314949039e+01
EUMP2 -0.38921025559549e+03
Energy Value Units
HF -387.8953066 Eh
MP2 -389.2102556 Eh
MP3 -389.2828698 Eh
MP4D -389.316508 Eh
MP4DQ -389.2892744 Eh
MP4SDTQ -389.3537943 Eh
MP4SDQ -389.3010639 Eh
CCSD -389.3024759 Eh
CCSD(T) -389.355027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 0.0096 0.0332 0.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1501 -62.9017 -65.0056 -0.0472 0.2527 0.6814

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Energies

Energy Value Units
SCF Done: -387.901168202 Eh

alpha-alpha T2 = 0.6003305661e-01 E2 = -0.1672622201e+00
alpha-beta T2 = 0.3453029464e+00 E2 = -0.9949644827e+00
beta-beta T2 = 0.6003305661e-01 E2 = -0.1672622201e+00
ANorm 0.1210524291e+01
E2 -0.1329488923e+01
EUMP2 -0.38923065712480e+03
Energy Value Units
HF -387.9406568 Eh
MP2 -389.5549134 Eh
MP3 -389.6351048 Eh
MP4D -389.6730253 Eh
MP4DQ -389.6310883 Eh
MP4SDQ -389.6424069 Eh
MP4SDTQ -389.7167458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1410 0.0148 0.0334 0.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8982 -62.6167 -64.4530 -0.0310 0.2487 0.7101

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Energies


Energy Value Units
HF -387.9011682 Eh
MP2 -389.2306571 Eh
MP3 -389.3016692 Eh
MP4D -389.3358695 Eh
MP4DQ -389.3077512 Eh
MP4SDQ -389.320367 Eh
MP4SDTQ -389.3755925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2328 -0.0143 0.0730 0.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4792 -63.7089 -65.8846 0.0362 0.2085 0.9257

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Energies

Energy Value Units
SCF Done: -387.940656784 Eh

alpha-alpha T2 = 0.7144079033e-01 E2 = -0.2226693980e+00
alpha-beta T2 = 0.4192761936e+00 E2 = -0.1687730632e+01
beta-beta T2 = 0.7144079033e-01 E2 = -0.2226693980e+00
ANorm 0.1249863102e+01
E2 -0.2133069428e+01
EUMP2 -0.39014973486647e+03
Energy Value Units
HF -388.0166654 Eh
MP2 -390.1497349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2897 -0.0145 0.0716 0.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1915 -63.2247 -65.2760 0.0270 0.1724 0.9013

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Energies

Energy Value Units
SCF Done: -388.046381109 Eh

Energy Value Units
HF -388.0463811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -0.0128 0.0708 0.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1739 -63.2348 -65.2429 0.0288 0.1751 0.8894

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Energies


Energy Value Units
HF -387.9406568 Eh
MP2 -389.5549134 Eh
MP3 -389.6351048 Eh
MP4D -389.6730253 Eh
MP4DQ -389.6310883 Eh
MP4SDQ -389.6424069 Eh
MP4SDTQ -389.7167458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1410 0.0148 0.0334 0.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8982 -62.6167 -64.4530 -0.0310 0.2487 0.7101

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Energies

Energy Value Units
SCF Done: -388.016665438 Eh

alpha-alpha T2 = 0.7144079033e-01 E2 = -0.2226693980e+00
alpha-beta T2 = 0.4192761936e+00 E2 = -0.1687730632e+01
beta-beta T2 = 0.7144079033e-01 E2 = -0.2226693980e+00
ANorm 0.1249863102e+01
E2 -0.2133069428e+01
EUMP2 -0.39014973486646e+03
Energy Value Units
HF -388.0166654 Eh
MP2 -390.1497349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2897 -0.0145 0.0716 0.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1915 -63.2247 -65.2760 0.0270 0.1724 0.9013

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Energies

Energy Value Units
SCF Done: -388.046381109 Eh

Energy Value Units
HF -388.0463811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -0.0128 0.0708 0.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1739 -63.2348 -65.2429 0.0288 0.1751 0.8894

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Energies

Energy Value Units
SCF Done: -388.052327953 Eh

Energy Value Units
HF -388.052328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2859 -0.0136 0.0708 0.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1852 -63.2146 -65.2231 0.0287 0.1734 0.8854

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