GENERAL INFO

Title: 000023562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -363.257753742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0467 0.0010 -0.0395 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9339 -45.4825 -55.4372 0.0020 0.2550 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.257753813 Eh
Zero-point correction 0.123706 Eh
Thermal correction to Energy 0.131817 Eh
Thermal correction to Enthalpy 0.132761 Eh
Thermal correction to Gibbs Free Energy 0.090323 Eh
Sum of electronic and zero-point Energies -363.134048 Eh
Sum of electronic and thermal Energies -363.125937 Eh
Sum of electronic and thermal Enthalpies -363.124992 Eh
Sum of electronic and thermal Free Energies -363.167430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0466 -0.0002 0.0536 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5268 -45.4825 -55.4359 0.0009 -0.2197 0.0000

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