GENERAL INFO

Title: 000277918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177345
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: -614.132824079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 -1.7309 0.1353 2.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8869 -80.6461 -84.7492 -1.9454 -0.6192 -0.3687

JOB |

Energies

Energy Value Units
SCF Done: -614.132845724 Eh
Zero-point correction 0.208219 Eh
Thermal correction to Energy 0.220414 Eh
Thermal correction to Enthalpy 0.221358 Eh
Thermal correction to Gibbs Free Energy 0.168772 Eh
Sum of electronic and zero-point Energies -613.924627 Eh
Sum of electronic and thermal Energies -613.912432 Eh
Sum of electronic and thermal Enthalpies -613.911488 Eh
Sum of electronic and thermal Free Energies -613.964074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2108 1.7330 0.0147 2.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9212 -80.4357 -84.7991 1.8943 0.5970 -0.1202

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