GENERAL INFO

Title: 000162162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -457.001478080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6824 4.0501 0.0003 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9655 -46.4837 -64.5425 3.0834 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -457.001424201 Eh
Zero-point correction 0.161814 Eh
Thermal correction to Energy 0.170200 Eh
Thermal correction to Enthalpy 0.171144 Eh
Thermal correction to Gibbs Free Energy 0.128731 Eh
Sum of electronic and zero-point Energies -456.839610 Eh
Sum of electronic and thermal Energies -456.831224 Eh
Sum of electronic and thermal Enthalpies -456.830280 Eh
Sum of electronic and thermal Free Energies -456.872693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7503 3.4764 0.0000 4.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9044 -47.3700 -64.5416 1.0009 0.0001 0.0000

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