GENERAL INFO

Title: 000007075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3109
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: -612.924836793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 2.7504 0.0011 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2114 -81.3277 -79.2197 10.8824 0.0041 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -612.924836670 Eh
Zero-point correction 0.184807 Eh
Thermal correction to Energy 0.195721 Eh
Thermal correction to Enthalpy 0.196666 Eh
Thermal correction to Gibbs Free Energy 0.148064 Eh
Sum of electronic and zero-point Energies -612.740029 Eh
Sum of electronic and thermal Energies -612.729115 Eh
Sum of electronic and thermal Enthalpies -612.728171 Eh
Sum of electronic and thermal Free Energies -612.776773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 -2.7500 -0.0046 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4332 -81.3084 -79.2197 -10.5971 -0.0183 -0.0141

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