GENERAL INFO

Title: 000098122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -553.774845677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0725 -0.8236 0.0026 0.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5776 -67.8004 -81.5128 2.5994 0.0175 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -553.774844826 Eh
Zero-point correction 0.168933 Eh
Thermal correction to Energy 0.179353 Eh
Thermal correction to Enthalpy 0.180297 Eh
Thermal correction to Gibbs Free Energy 0.131610 Eh
Sum of electronic and zero-point Energies -553.605912 Eh
Sum of electronic and thermal Energies -553.595492 Eh
Sum of electronic and thermal Enthalpies -553.594547 Eh
Sum of electronic and thermal Free Energies -553.643235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0714 -0.8237 0.0032 0.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5812 -67.8101 -81.5129 2.6366 0.0033 -0.0006

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