GENERAL INFO

Title: 000291422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -613.983838656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4789 -0.0675 -1.2863 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0965 -84.5410 -75.3895 4.1136 -5.2090 4.7490

JOB |

Energies

Energy Value Units
SCF Done: -613.983898704 Eh
Zero-point correction 0.205192 Eh
Thermal correction to Energy 0.218458 Eh
Thermal correction to Enthalpy 0.219403 Eh
Thermal correction to Gibbs Free Energy 0.163568 Eh
Sum of electronic and zero-point Energies -613.778707 Eh
Sum of electronic and thermal Energies -613.765440 Eh
Sum of electronic and thermal Enthalpies -613.764496 Eh
Sum of electronic and thermal Free Energies -613.820331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2295 1.5259 0.0838 1.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8945 -72.7619 -85.4594 -6.1025 3.9723 3.8774

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