GENERAL INFO

Title: 000011378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
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: -476.504236124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2034 -0.0695 0.0006 8.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6964 -49.9206 -67.9719 10.5348 -0.0004 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -476.504235808 Eh
Zero-point correction 0.137473 Eh
Thermal correction to Energy 0.145476 Eh
Thermal correction to Enthalpy 0.146420 Eh
Thermal correction to Gibbs Free Energy 0.104650 Eh
Sum of electronic and zero-point Energies -476.366763 Eh
Sum of electronic and thermal Energies -476.358760 Eh
Sum of electronic and thermal Enthalpies -476.357816 Eh
Sum of electronic and thermal Free Energies -476.399585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2035 -0.0501 0.0006 8.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0377 -49.6202 -67.9721 10.0275 0.0003 -0.0007

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