GENERAL INFO

Title: 000074667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 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: -401.324924187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4717 0.5745 -0.0437 5.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7001 -49.0929 -62.6421 2.6265 -0.1300 -0.4017

JOB |

Energies

Energy Value Units
SCF Done: -401.324925823 Eh
Zero-point correction 0.129935 Eh
Thermal correction to Energy 0.138473 Eh
Thermal correction to Enthalpy 0.139417 Eh
Thermal correction to Gibbs Free Energy 0.095812 Eh
Sum of electronic and zero-point Energies -401.194991 Eh
Sum of electronic and thermal Energies -401.186453 Eh
Sum of electronic and thermal Enthalpies -401.185509 Eh
Sum of electronic and thermal Free Energies -401.229114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4757 0.5361 -0.0002 5.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3062 -49.0468 -62.6538 2.4697 0.0025 -0.0012

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