GENERAL INFO

Title: 000070012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49443
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: -495.907097506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1743 -3.7274 0.0649 3.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0598 -64.9120 -75.9527 -5.1895 -0.2850 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -495.907090788 Eh
Zero-point correction 0.176672 Eh
Thermal correction to Energy 0.186791 Eh
Thermal correction to Enthalpy 0.187735 Eh
Thermal correction to Gibbs Free Energy 0.140103 Eh
Sum of electronic and zero-point Energies -495.730419 Eh
Sum of electronic and thermal Energies -495.720300 Eh
Sum of electronic and thermal Enthalpies -495.719356 Eh
Sum of electronic and thermal Free Energies -495.766987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2579 -3.7006 -0.0087 3.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0193 -65.4863 -75.9523 -4.6148 -0.0101 0.0147

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