GENERAL INFO

Title: 000142388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76432
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: -363.213673185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6833 0.8707 0.3114 4.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8854 -47.7441 -50.5214 0.7179 1.8425 -1.3877

JOB |

Energies

Energy Value Units
SCF Done: -363.213646506 Eh
Zero-point correction 0.124941 Eh
Thermal correction to Energy 0.131694 Eh
Thermal correction to Enthalpy 0.132638 Eh
Thermal correction to Gibbs Free Energy 0.093833 Eh
Sum of electronic and zero-point Energies -363.088706 Eh
Sum of electronic and thermal Energies -363.081952 Eh
Sum of electronic and thermal Enthalpies -363.081008 Eh
Sum of electronic and thermal Free Energies -363.119814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7137 -0.7091 0.2590 4.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7437 -47.7018 -50.5044 0.1131 -1.8527 1.3314

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