GENERAL INFO

Title: 000017155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2
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: -456.632151106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7515 0.2124 0.0076 2.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4007 -53.9993 -69.0908 4.5309 -1.2902 -0.6627

JOB |

Energies

Energy Value Units
SCF Done: -456.632148824 Eh
Zero-point correction 0.149517 Eh
Thermal correction to Energy 0.157851 Eh
Thermal correction to Enthalpy 0.158795 Eh
Thermal correction to Gibbs Free Energy 0.115404 Eh
Sum of electronic and zero-point Energies -456.482631 Eh
Sum of electronic and thermal Energies -456.474298 Eh
Sum of electronic and thermal Enthalpies -456.473354 Eh
Sum of electronic and thermal Free Energies -456.516745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7504 0.2260 0.0031 2.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2824 -54.0323 -69.1087 -4.5669 -1.2634 0.5496

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