GENERAL INFO

Title: 000122074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -418.602007629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1812 1.8512 0.0003 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9006 -47.8977 -65.8685 3.1513 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -418.602010102 Eh
Zero-point correction 0.142856 Eh
Thermal correction to Energy 0.150632 Eh
Thermal correction to Enthalpy 0.151576 Eh
Thermal correction to Gibbs Free Energy 0.110845 Eh
Sum of electronic and zero-point Energies -418.459154 Eh
Sum of electronic and thermal Energies -418.451378 Eh
Sum of electronic and thermal Enthalpies -418.450434 Eh
Sum of electronic and thermal Free Energies -418.491165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1971 -1.8150 0.0003 4.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5712 -48.0417 -65.8685 2.8295 -0.0007 -0.0001

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