GENERAL INFO

Title: 000134664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72357
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: -456.589571342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4850 0.7536 -0.0085 1.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1780 -54.8632 -69.8175 -5.5967 -0.1295 0.5401

JOB |

Energies

Energy Value Units
SCF Done: -456.589571783 Eh
Zero-point correction 0.148659 Eh
Thermal correction to Energy 0.157073 Eh
Thermal correction to Enthalpy 0.158018 Eh
Thermal correction to Gibbs Free Energy 0.114628 Eh
Sum of electronic and zero-point Energies -456.440912 Eh
Sum of electronic and thermal Energies -456.432498 Eh
Sum of electronic and thermal Enthalpies -456.431554 Eh
Sum of electronic and thermal Free Energies -456.474944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4881 0.7474 -0.0145 1.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1797 -54.7881 -69.8293 -5.5519 -0.0179 0.3384

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