GENERAL INFO

Title: 000076307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48890
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: -418.575601401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1253 0.6663 1.8181 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3476 -48.1968 -61.6405 -2.5793 9.6476 -3.0403

JOB |

Energies

Energy Value Units
SCF Done: -418.575607078 Eh
Zero-point correction 0.141281 Eh
Thermal correction to Energy 0.150353 Eh
Thermal correction to Enthalpy 0.151297 Eh
Thermal correction to Gibbs Free Energy 0.107131 Eh
Sum of electronic and zero-point Energies -418.434326 Eh
Sum of electronic and thermal Energies -418.425254 Eh
Sum of electronic and thermal Enthalpies -418.424310 Eh
Sum of electronic and thermal Free Energies -418.468477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8894 0.6139 2.0785 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8814 -46.6584 -64.0133 -0.7948 9.1769 -1.5406

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