GENERAL INFO

Title: 000152823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 3
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: -762.854231294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2175 -4.9870 0.6732 5.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7584 -88.9856 -102.0961 -12.4178 1.4869 -1.8186

JOB |

Energies

Energy Value Units
SCF Done: -762.854250874 Eh
Zero-point correction 0.176280 Eh
Thermal correction to Energy 0.189945 Eh
Thermal correction to Enthalpy 0.190889 Eh
Thermal correction to Gibbs Free Energy 0.136433 Eh
Sum of electronic and zero-point Energies -762.677971 Eh
Sum of electronic and thermal Energies -762.664306 Eh
Sum of electronic and thermal Enthalpies -762.663362 Eh
Sum of electronic and thermal Free Energies -762.717818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1236 -5.0503 -0.4756 5.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9521 -89.4924 -102.1970 12.1066 0.9154 1.3871

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