GENERAL INFO

Title: 000142778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76107
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: -495.893276587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4278 -4.7368 0.0003 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8275 -64.0464 -76.1377 -3.5242 0.0004 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -495.893276877 Eh
Zero-point correction 0.175829 Eh
Thermal correction to Energy 0.185617 Eh
Thermal correction to Enthalpy 0.186561 Eh
Thermal correction to Gibbs Free Energy 0.141192 Eh
Sum of electronic and zero-point Energies -495.717448 Eh
Sum of electronic and thermal Energies -495.707660 Eh
Sum of electronic and thermal Enthalpies -495.706715 Eh
Sum of electronic and thermal Free Energies -495.752085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4705 4.7237 -0.0003 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0350 -64.4335 -76.1377 2.9647 -0.0006 -0.0019

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