GENERAL INFO

Title: 000218472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -614.110151172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7531 4.5360 1.6679 4.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2779 -82.8092 -83.0871 6.7796 2.0590 -2.4953

JOB |

Energies

Energy Value Units
SCF Done: -614.110133504 Eh
Zero-point correction 0.208945 Eh
Thermal correction to Energy 0.220730 Eh
Thermal correction to Enthalpy 0.221674 Eh
Thermal correction to Gibbs Free Energy 0.171185 Eh
Sum of electronic and zero-point Energies -613.901188 Eh
Sum of electronic and thermal Energies -613.889403 Eh
Sum of electronic and thermal Enthalpies -613.888459 Eh
Sum of electronic and thermal Free Energies -613.938949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 4.5389 1.6913 4.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9238 -83.4740 -83.1427 6.2629 1.9305 -2.6435

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