GENERAL INFO

Title: 000073742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43243
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: -456.666567253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8741 -1.6960 0.0199 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0482 -48.1505 -69.8489 -2.8044 0.0656 -0.5702

JOB |

Energies

Energy Value Units
SCF Done: -456.666587112 Eh
Zero-point correction 0.149781 Eh
Thermal correction to Energy 0.158145 Eh
Thermal correction to Enthalpy 0.159089 Eh
Thermal correction to Gibbs Free Energy 0.116758 Eh
Sum of electronic and zero-point Energies -456.516807 Eh
Sum of electronic and thermal Energies -456.508442 Eh
Sum of electronic and thermal Enthalpies -456.507498 Eh
Sum of electronic and thermal Free Energies -456.549829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7702 1.8044 0.0083 2.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5773 -48.6784 -69.8632 3.6447 0.0161 0.0312

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