GENERAL INFO

Title: 000136681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69402
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: -418.584308152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 -3.3600 -0.0001 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6970 -55.8557 -62.6730 -6.1770 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -418.584327721 Eh
Zero-point correction 0.142468 Eh
Thermal correction to Energy 0.150326 Eh
Thermal correction to Enthalpy 0.151270 Eh
Thermal correction to Gibbs Free Energy 0.109939 Eh
Sum of electronic and zero-point Energies -418.441859 Eh
Sum of electronic and thermal Energies -418.434002 Eh
Sum of electronic and thermal Enthalpies -418.433058 Eh
Sum of electronic and thermal Free Energies -418.474388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0103 3.4421 0.0001 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5271 -56.4570 -62.6732 6.2553 0.0000 0.0002

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