GENERAL INFO

Title: 000142280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.946397665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2987 0.5885 -2.5884 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9037 -66.0417 -64.6314 11.5115 1.9871 -1.5310

JOB |

Energies

Energy Value Units
SCF Done: -499.946425433 Eh
Zero-point correction 0.189634 Eh
Thermal correction to Energy 0.199949 Eh
Thermal correction to Enthalpy 0.200894 Eh
Thermal correction to Gibbs Free Energy 0.154563 Eh
Sum of electronic and zero-point Energies -499.756792 Eh
Sum of electronic and thermal Energies -499.746476 Eh
Sum of electronic and thermal Enthalpies -499.745532 Eh
Sum of electronic and thermal Free Energies -499.791863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 0.7586 2.5465 2.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5021 -67.1825 -64.9076 -11.9498 2.5573 1.9382

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