GENERAL INFO

Title: 000070803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46759
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: -553.761672097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 -0.0004 -0.0002 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1932 -71.6489 -70.4284 -0.0018 -0.0008 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -553.761672949 Eh
Zero-point correction 0.169817 Eh
Thermal correction to Energy 0.179051 Eh
Thermal correction to Enthalpy 0.179996 Eh
Thermal correction to Gibbs Free Energy 0.134595 Eh
Sum of electronic and zero-point Energies -553.591856 Eh
Sum of electronic and thermal Energies -553.582622 Eh
Sum of electronic and thermal Enthalpies -553.581677 Eh
Sum of electronic and thermal Free Energies -553.627078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 0.0000 0.0000 4.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6866 -71.6494 -70.4279 0.0000 0.0000 -0.0003

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