GENERAL INFO

Title: 000266742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -499.942677439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5319 -0.8271 -1.2394 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9965 -57.1292 -70.8879 3.2374 -10.3109 -3.2310

JOB |

Energies

Energy Value Units
SCF Done: -499.942693779 Eh
Zero-point correction 0.189851 Eh
Thermal correction to Energy 0.201018 Eh
Thermal correction to Enthalpy 0.201962 Eh
Thermal correction to Gibbs Free Energy 0.152227 Eh
Sum of electronic and zero-point Energies -499.752843 Eh
Sum of electronic and thermal Energies -499.741675 Eh
Sum of electronic and thermal Enthalpies -499.740731 Eh
Sum of electronic and thermal Free Energies -499.790467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4991 0.6851 1.3358 1.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9795 -56.2654 -71.5969 -4.6916 9.4038 -1.7659

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