GENERAL INFO

Title: 000163013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101092
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: -614.095641448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9871 -0.9516 -0.4139 4.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3181 -81.0785 -81.8790 16.6548 4.3025 -3.1358

JOB |

Energies

Energy Value Units
SCF Done: -614.095617141 Eh
Zero-point correction 0.206124 Eh
Thermal correction to Energy 0.218800 Eh
Thermal correction to Enthalpy 0.219744 Eh
Thermal correction to Gibbs Free Energy 0.166175 Eh
Sum of electronic and zero-point Energies -613.889493 Eh
Sum of electronic and thermal Energies -613.876817 Eh
Sum of electronic and thermal Enthalpies -613.875873 Eh
Sum of electronic and thermal Free Energies -613.929442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9837 1.0492 -0.1100 4.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7040 -82.4996 -80.7027 17.3781 -0.8771 2.5056

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