GENERAL INFO

Title: 000033665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21697
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: -612.925241807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5897 1.2437 -0.8672 1.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9081 -75.7489 -84.9463 4.7272 1.6175 -4.4018

JOB |

Energies

Energy Value Units
SCF Done: -612.925230617 Eh
Zero-point correction 0.185163 Eh
Thermal correction to Energy 0.196705 Eh
Thermal correction to Enthalpy 0.197649 Eh
Thermal correction to Gibbs Free Energy 0.147633 Eh
Sum of electronic and zero-point Energies -612.740068 Eh
Sum of electronic and thermal Energies -612.728526 Eh
Sum of electronic and thermal Enthalpies -612.727581 Eh
Sum of electronic and thermal Free Energies -612.777597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 1.4718 -0.0322 1.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3187 -74.9438 -86.3409 1.7715 3.2264 2.4187

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