GENERAL INFO

Title: 000030149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -614.092160730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0631 1.5261 1.5030 2.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0357 -79.4662 -81.4920 8.6136 4.2128 -3.9869

JOB |

Energies

Energy Value Units
SCF Done: -614.092135991 Eh
Zero-point correction 0.207535 Eh
Thermal correction to Energy 0.220074 Eh
Thermal correction to Enthalpy 0.221018 Eh
Thermal correction to Gibbs Free Energy 0.166246 Eh
Sum of electronic and zero-point Energies -613.884601 Eh
Sum of electronic and thermal Energies -613.872062 Eh
Sum of electronic and thermal Enthalpies -613.871118 Eh
Sum of electronic and thermal Free Energies -613.925890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 -2.1047 -0.3884 2.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0863 -83.7785 -77.7651 -9.5289 1.0329 -1.5358

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