GENERAL INFO

Title: 000254810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157040
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: -614.107696354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6910 0.9367 1.3454 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8885 -72.3440 -85.1884 1.0732 -1.2806 -2.6784

JOB |

Energies

Energy Value Units
SCF Done: -614.107691923 Eh
Zero-point correction 0.207756 Eh
Thermal correction to Energy 0.220217 Eh
Thermal correction to Enthalpy 0.221161 Eh
Thermal correction to Gibbs Free Energy 0.169188 Eh
Sum of electronic and zero-point Energies -613.899936 Eh
Sum of electronic and thermal Energies -613.887475 Eh
Sum of electronic and thermal Enthalpies -613.886531 Eh
Sum of electronic and thermal Free Energies -613.938504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7021 0.8752 1.3725 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1509 -72.2627 -85.3500 1.4735 -1.0347 -2.3629

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