GENERAL INFO

Title: Monoterpenes-19-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193083
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: -390.698046436 Eh
Zero-point correction 0.235342 Eh
Thermal correction to Energy 0.244989 Eh
Thermal correction to Enthalpy 0.245933 Eh
Thermal correction to Gibbs Free Energy 0.202184 Eh
Sum of electronic and zero-point Energies -390.462705 Eh
Sum of electronic and thermal Energies -390.453057 Eh
Sum of electronic and thermal Enthalpies -390.452113 Eh
Sum of electronic and thermal Free Energies -390.495862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 0.0179 -0.1832 0.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3822 -62.0335 -63.4925 0.2473 -1.0329 0.2898

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Energies

Energy Value Units
SCF Done: -390.698046436 Eh
Zero-point correction 0.235342 Eh
Thermal correction to Energy 0.244989 Eh
Thermal correction to Enthalpy 0.245933 Eh
Thermal correction to Gibbs Free Energy 0.202184 Eh
Sum of electronic and zero-point Energies -390.462705 Eh
Sum of electronic and thermal Energies -390.453058 Eh
Sum of electronic and thermal Enthalpies -390.452113 Eh
Sum of electronic and thermal Free Energies -390.495862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 0.0180 -0.1832 0.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3821 -62.0335 -63.4925 0.2472 -1.0329 0.2898

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Energies

Energy Value Units
SCF Done: -387.958899088 Eh

alpha-alpha T2 = 0.5848785839e-01 E2 = -0.1657795081e+00
alpha-beta T2 = 0.3381323200e+00 E2 = -0.9858743943e+00
beta-beta T2 = 0.5848785839e-01 E2 = -0.1657795081e+00
ANorm 0.1206278590e+01
E2 -0.1317433410e+01
EUMP2 -0.38927633249813e+03
Energy Value Units
HF -387.9588991 Eh
MP2 -389.2763325 Eh
MP3 -389.3464854 Eh
MP4D -389.3800984 Eh
MP4DQ -389.35304 Eh
MP4SDTQ -389.4180309 Eh
MP4SDQ -389.3647315 Eh
CCSD -389.365941 Eh
CCSD(T) -389.4187337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1475 0.0371 -0.1046 0.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4716 -62.8159 -64.4245 0.4492 -1.3266 0.3220

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Energies

Energy Value Units
SCF Done: -387.964194207 Eh

alpha-alpha T2 = 0.6020815098e-01 E2 = -0.1681788578e+00
alpha-beta T2 = 0.3433787288e+00 E2 = -0.9949405510e+00
beta-beta T2 = 0.6020815098e-01 E2 = -0.1681788578e+00
ANorm 0.1209873973e+01
E2 -0.1331298267e+01
EUMP2 -0.38929549247357e+03
Energy Value Units
HF -387.9641942 Eh
MP2 -389.2954925 Eh
MP3 -389.3641528 Eh
MP4D -389.3983719 Eh
MP4DQ -389.3705066 Eh
MP4SDQ -389.3830947 Eh
MP4SDTQ -389.4387556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0781 -0.0230 -0.2086 0.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5277 -63.5559 -65.5060 0.6048 -1.2168 0.2400

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Energies

Energy Value Units
SCF Done: -388.003109949 Eh

alpha-alpha T2 = 0.6740466223e-01 E2 = -0.1937886514e+00
alpha-beta T2 = 0.3920186774e+00 E2 = -0.1231271074e+01
beta-beta T2 = 0.6740466223e-01 E2 = -0.1937886514e+00
ANorm 0.1235648818e+01
E2 -0.1618848377e+01
EUMP2 -0.38962195832635e+03
Energy Value Units
HF -388.0031099 Eh
MP2 -389.6219583 Eh
MP3 -389.699432 Eh
MP4D -389.7376114 Eh
MP4DQ -389.6959331 Eh
MP4SDQ -389.7072901 Eh
MP4SDTQ -389.7824318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1370 0.0326 -0.1068 0.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1194 -62.4670 -64.0820 0.4054 -1.2929 0.3114

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Energies

Energy Value Units
SCF Done: -388.078483257 Eh

alpha-alpha T2 = 0.7164299643e-01 E2 = -0.2237429520e+00
alpha-beta T2 = 0.4175677118e+00 E2 = -0.1689190913e+01
beta-beta T2 = 0.7164299643e-01 E2 = -0.2237429520e+00
ANorm 0.1249341308e+01
E2 -0.2136676817e+01
EUMP2 -0.39021516007415e+03
Energy Value Units
HF -388.0784833 Eh
MP2 -390.2151601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -0.0284 -0.2340 0.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0522 -63.0769 -65.0611 0.6054 -1.1534 0.2168

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Energies

Energy Value Units
SCF Done: -388.107825890 Eh

Energy Value Units
HF -388.1078259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -0.0281 -0.2312 0.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0352 -63.0726 -65.0496 0.5896 -1.1631 0.2227

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Energies

Energy Value Units
SCF Done: -388.113701625 Eh

Energy Value Units
HF -388.1137016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -0.0292 -0.2329 0.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0209 -63.0610 -65.0333 0.5925 -1.1540 0.2199

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