GENERAL INFO

Title: 000139516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74357
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: -363.227414148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2871 -0.0003 -0.7783 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9069 -47.2758 -54.0130 0.0012 4.5917 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -363.227425263 Eh
Zero-point correction 0.123591 Eh
Thermal correction to Energy 0.131180 Eh
Thermal correction to Enthalpy 0.132124 Eh
Thermal correction to Gibbs Free Energy 0.091566 Eh
Sum of electronic and zero-point Energies -363.103834 Eh
Sum of electronic and thermal Energies -363.096246 Eh
Sum of electronic and thermal Enthalpies -363.095302 Eh
Sum of electronic and thermal Free Energies -363.135859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3406 0.0000 0.3773 4.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8565 -47.2758 -53.1571 0.0005 -3.0697 -0.0001

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