GENERAL INFO

Title: 000006862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3301
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: -612.954089976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7109 0.8780 -0.9161 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1229 -70.2444 -85.7950 4.6920 -6.4465 3.4993

JOB |

Energies

Energy Value Units
SCF Done: -612.954103301 Eh
Zero-point correction 0.186702 Eh
Thermal correction to Energy 0.198002 Eh
Thermal correction to Enthalpy 0.198946 Eh
Thermal correction to Gibbs Free Energy 0.147773 Eh
Sum of electronic and zero-point Energies -612.767402 Eh
Sum of electronic and thermal Energies -612.756101 Eh
Sum of electronic and thermal Enthalpies -612.755157 Eh
Sum of electronic and thermal Free Energies -612.806330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 -0.9083 0.9136 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5681 -70.6993 -85.7526 -4.7934 6.2239 3.7691

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