GENERAL INFO

Title: 000016615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12301
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: -612.938531404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 0.0000 -0.0003 0.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8764 -95.0561 -82.6168 0.0050 0.0012 0.9522

JOB |

Energies

Energy Value Units
SCF Done: -612.938547673 Eh
Zero-point correction 0.184437 Eh
Thermal correction to Energy 0.196615 Eh
Thermal correction to Enthalpy 0.197559 Eh
Thermal correction to Gibbs Free Energy 0.146073 Eh
Sum of electronic and zero-point Energies -612.754110 Eh
Sum of electronic and thermal Energies -612.741933 Eh
Sum of electronic and thermal Enthalpies -612.740988 Eh
Sum of electronic and thermal Free Energies -612.792475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3927 0.0000 -0.0003 0.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8042 -95.1285 -82.5440 0.0000 0.0009 -0.0022

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