GENERAL INFO

Title: 000145590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -497.471279047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8415 -2.5051 1.0079 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2114 -57.1617 -69.7399 7.3203 3.4027 -2.7388

JOB |

Energies

Energy Value Units
SCF Done: -497.471279484 Eh
Zero-point correction 0.143197 Eh
Thermal correction to Energy 0.152464 Eh
Thermal correction to Enthalpy 0.153409 Eh
Thermal correction to Gibbs Free Energy 0.108969 Eh
Sum of electronic and zero-point Energies -497.328082 Eh
Sum of electronic and thermal Energies -497.318815 Eh
Sum of electronic and thermal Enthalpies -497.317871 Eh
Sum of electronic and thermal Free Energies -497.362311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8839 2.4836 -0.9825 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3687 -56.9615 -69.8141 -7.2150 -3.4179 -2.6974

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