GENERAL INFO

Title: 000077000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48343
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: -418.575081915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2568 -0.0012 -2.2282 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5744 -50.7385 -63.6467 -0.0060 -15.2296 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -418.575087162 Eh
Zero-point correction 0.141001 Eh
Thermal correction to Energy 0.150311 Eh
Thermal correction to Enthalpy 0.151256 Eh
Thermal correction to Gibbs Free Energy 0.104940 Eh
Sum of electronic and zero-point Energies -418.434087 Eh
Sum of electronic and thermal Energies -418.424776 Eh
Sum of electronic and thermal Enthalpies -418.423832 Eh
Sum of electronic and thermal Free Energies -418.470147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1706 0.0009 -2.4218 5.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3887 -50.7388 -64.8443 -0.0057 15.2617 0.0037

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