GENERAL INFO

Title: 000023621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -495.833467726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2596 0.0022 -0.4527 4.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7239 -61.7628 -70.1928 -0.0136 -6.1340 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -495.833467293 Eh
Zero-point correction 0.175518 Eh
Thermal correction to Energy 0.185933 Eh
Thermal correction to Enthalpy 0.186877 Eh
Thermal correction to Gibbs Free Energy 0.138283 Eh
Sum of electronic and zero-point Energies -495.657949 Eh
Sum of electronic and thermal Energies -495.647534 Eh
Sum of electronic and thermal Enthalpies -495.646590 Eh
Sum of electronic and thermal Free Energies -495.695185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2659 0.0028 -0.3892 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0556 -61.7628 -70.4005 -0.0095 -6.4361 -0.0033

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