GENERAL INFO

Title: 000123358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -496.361923665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7934 -2.9031 -0.0005 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3673 -59.7376 -63.1129 4.5948 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -496.361922981 Eh
Zero-point correction 0.123484 Eh
Thermal correction to Energy 0.131814 Eh
Thermal correction to Enthalpy 0.132758 Eh
Thermal correction to Gibbs Free Energy 0.089863 Eh
Sum of electronic and zero-point Energies -496.238439 Eh
Sum of electronic and thermal Energies -496.230109 Eh
Sum of electronic and thermal Enthalpies -496.229165 Eh
Sum of electronic and thermal Free Energies -496.272060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7524 -2.9833 -0.0005 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9193 -59.9218 -63.1128 4.7107 0.0014 -0.0006

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