GENERAL INFO

Title: 000073709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43299
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: -612.947000937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4898 -1.7062 -0.5026 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7654 -76.9390 -84.4208 8.4902 2.8103 2.8050

JOB |

Energies

Energy Value Units
SCF Done: -612.947024456 Eh
Zero-point correction 0.185047 Eh
Thermal correction to Energy 0.196895 Eh
Thermal correction to Enthalpy 0.197839 Eh
Thermal correction to Gibbs Free Energy 0.145693 Eh
Sum of electronic and zero-point Energies -612.761977 Eh
Sum of electronic and thermal Energies -612.750129 Eh
Sum of electronic and thermal Enthalpies -612.749185 Eh
Sum of electronic and thermal Free Energies -612.801331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5979 -1.7450 0.0148 1.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6842 -74.7028 -85.3536 9.0505 -0.0813 0.0582

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