GENERAL INFO

Title: 000016173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -649.817122086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7639 -5.2502 0.0000 5.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8169 -89.8813 -90.2036 -5.7582 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -649.817122690 Eh
Zero-point correction 0.170815 Eh
Thermal correction to Energy 0.181362 Eh
Thermal correction to Enthalpy 0.182306 Eh
Thermal correction to Gibbs Free Energy 0.134373 Eh
Sum of electronic and zero-point Energies -649.646308 Eh
Sum of electronic and thermal Energies -649.635761 Eh
Sum of electronic and thermal Enthalpies -649.634816 Eh
Sum of electronic and thermal Free Energies -649.682750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7774 -5.2482 0.0000 5.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8443 -89.6996 -90.2037 5.7959 -0.0001 -0.0012

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