GENERAL INFO

Title: Monoterpenes-45-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193057
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: -390.682186043 Eh
Zero-point correction 0.231265 Eh
Thermal correction to Energy 0.243498 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.192154 Eh
Sum of electronic and zero-point Energies -390.450921 Eh
Sum of electronic and thermal Energies -390.438688 Eh
Sum of electronic and thermal Enthalpies -390.437744 Eh
Sum of electronic and thermal Free Energies -390.490032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 0.2194 0.2187 0.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4664 -61.8192 -64.0538 -1.3919 0.1200 -1.1510

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Energies

Energy Value Units
SCF Done: -390.682186043 Eh
Zero-point correction 0.231265 Eh
Thermal correction to Energy 0.243498 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.192154 Eh
Sum of electronic and zero-point Energies -390.450921 Eh
Sum of electronic and thermal Energies -390.438688 Eh
Sum of electronic and thermal Enthalpies -390.437744 Eh
Sum of electronic and thermal Free Energies -390.490032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 0.2194 0.2187 0.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4664 -61.8192 -64.0538 -1.3920 0.1200 -1.1510

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Energies

Energy Value Units
SCF Done: -387.939856442 Eh

alpha-alpha T2 = 0.5581770579e-01 E2 = -0.1574992015e+00
alpha-beta T2 = 0.3421830839e+00 E2 = -0.9708795866e+00
beta-beta T2 = 0.5581770579e-01 E2 = -0.1574992015e+00
ANorm 0.1205743959e+01
E2 -0.1285877990e+01
EUMP2 -0.38922573443201e+03
Energy Value Units
HF -387.9398564 Eh
MP2 -389.2257344 Eh
MP3 -389.3067325 Eh
MP4D -389.3403286 Eh
MP4DQ -389.3132049 Eh
MP4SDTQ -389.3759894 Eh
MP4SDQ -389.3259 Eh
CCSD -389.3282658 Eh
CCSD(T) -389.3797314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 0.2229 0.1894 0.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6771 -62.6728 -65.7117 -0.9495 0.3526 -1.4305

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Energies

Energy Value Units
SCF Done: -387.950007598 Eh

alpha-alpha T2 = 0.5766082072e-01 E2 = -0.1597342468e+00
alpha-beta T2 = 0.3477236725e+00 E2 = -0.9787415852e+00
beta-beta T2 = 0.5766082072e-01 E2 = -0.1597342468e+00
ANorm 0.1209564101e+01
E2 -0.1298210079e+01
EUMP2 -0.38924821767715e+03
Energy Value Units
HF -387.9500076 Eh
MP2 -389.2482177 Eh
MP3 -389.3279056 Eh
MP4D -389.3617128 Eh
MP4DQ -389.3336423 Eh
MP4SDQ -389.3467227 Eh
MP4SDTQ -389.3991335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4184 0.2013 0.2316 0.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2695 -63.8106 -67.2363 -1.3536 0.4000 -1.6299

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Energies

Energy Value Units
SCF Done: -387.987535597 Eh

alpha-alpha T2 = 0.6454531416e-01 E2 = -0.1838166384e+00
alpha-beta T2 = 0.3957735637e+00 E2 = -0.1210261438e+01
beta-beta T2 = 0.6454531416e-01 E2 = -0.1838166384e+00
ANorm 0.1234853915e+01
E2 -0.1577894714e+01
EUMP2 -0.38956543031140e+03
Energy Value Units
HF -387.9875356 Eh
MP2 -389.5654303 Eh
MP3 -389.6567445 Eh
MP4D -389.6939682 Eh
MP4DQ -389.6521312 Eh
MP4SDQ -389.6639582 Eh
MP4SDTQ -389.7341284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 0.2408 0.1955 0.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5590 -62.2990 -65.0862 -1.1105 0.3043 -1.3704

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Energies

Energy Value Units
SCF Done: -388.069687759 Eh

alpha-alpha T2 = 0.6917686978e-01 E2 = -0.2140043129e+00
alpha-beta T2 = 0.4224520390e+00 E2 = -0.1668231959e+01
beta-beta T2 = 0.6917686978e-01 E2 = -0.2140043129e+00
ANorm 0.1249322128e+01
E2 -0.2096240585e+01
EUMP2 -0.39016592834356e+03
Energy Value Units
HF -388.0696878 Eh
MP2 -390.1659283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4541 0.2137 0.2445 0.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9220 -63.2972 -66.5765 -1.5219 0.3902 -1.5658

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Energies

Energy Value Units
SCF Done: -388.100710383 Eh

Energy Value Units
HF -388.1007104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 0.2146 0.2402 0.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9826 -63.3079 -66.4783 -1.5233 0.3652 -1.5648

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Energies

Energy Value Units
SCF Done: -388.106780798 Eh

Energy Value Units
HF -388.1067808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4586 0.2121 0.2394 0.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9901 -63.3041 -66.4539 -1.5278 0.3719 -1.5488

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