GENERAL INFO

Title: 000074091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.952379009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2779 0.8720 1.2678 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9313 -69.2823 -90.2596 -0.8388 -4.4879 -4.6492

JOB |

Energies

Energy Value Units
SCF Done: -612.952372147 Eh
Zero-point correction 0.184770 Eh
Thermal correction to Energy 0.195087 Eh
Thermal correction to Enthalpy 0.196031 Eh
Thermal correction to Gibbs Free Energy 0.148769 Eh
Sum of electronic and zero-point Energies -612.767602 Eh
Sum of electronic and thermal Energies -612.757285 Eh
Sum of electronic and thermal Enthalpies -612.756341 Eh
Sum of electronic and thermal Free Energies -612.803604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 0.8451 1.2846 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8356 -69.0506 -90.5152 -0.6401 -4.2950 -4.1855

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