GENERAL INFO

Title: 000010286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7717
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: -496.363080977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8102 3.1768 -0.0003 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7745 -65.9136 -66.0506 9.1779 -0.0007 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -496.363082484 Eh
Zero-point correction 0.124640 Eh
Thermal correction to Energy 0.132490 Eh
Thermal correction to Enthalpy 0.133434 Eh
Thermal correction to Gibbs Free Energy 0.091897 Eh
Sum of electronic and zero-point Energies -496.238442 Eh
Sum of electronic and thermal Energies -496.230593 Eh
Sum of electronic and thermal Enthalpies -496.229649 Eh
Sum of electronic and thermal Free Energies -496.271185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 -3.1723 -0.0003 3.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7598 -65.8672 -66.0507 9.1600 0.0007 -0.0015

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