GENERAL INFO

Title: 000007103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 1
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: -537.778736836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1475 -1.2741 -0.9351 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1725 -72.9102 -73.3982 -7.1418 -5.2423 0.7465

JOB |

Energies

Energy Value Units
SCF Done: -537.778730595 Eh
Zero-point correction 0.181193 Eh
Thermal correction to Energy 0.190860 Eh
Thermal correction to Enthalpy 0.191804 Eh
Thermal correction to Gibbs Free Energy 0.145745 Eh
Sum of electronic and zero-point Energies -537.597538 Eh
Sum of electronic and thermal Energies -537.587871 Eh
Sum of electronic and thermal Enthalpies -537.586927 Eh
Sum of electronic and thermal Free Energies -537.632985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 -1.5777 0.1076 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0434 -72.5159 -73.9340 8.7047 -0.5941 -0.0883

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