GENERAL INFO

Title: 000092680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59803
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: -496.270852509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1368 0.1471 -0.0014 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9363 -61.3503 -65.4806 -2.1267 -0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -496.270856907 Eh
Zero-point correction 0.121216 Eh
Thermal correction to Energy 0.129442 Eh
Thermal correction to Enthalpy 0.130386 Eh
Thermal correction to Gibbs Free Energy 0.087951 Eh
Sum of electronic and zero-point Energies -496.149641 Eh
Sum of electronic and thermal Energies -496.141415 Eh
Sum of electronic and thermal Enthalpies -496.140470 Eh
Sum of electronic and thermal Free Energies -496.182906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 0.1697 0.0014 1.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1324 -61.4273 -65.4808 1.9284 -0.0013 -0.0008

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