GENERAL INFO

Title: 000068067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40698
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: -495.920721115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.9120 0.0000 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4567 -56.0296 -76.5474 -0.0004 2.0113 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -495.920721975 Eh
Zero-point correction 0.178540 Eh
Thermal correction to Energy 0.188268 Eh
Thermal correction to Enthalpy 0.189212 Eh
Thermal correction to Gibbs Free Energy 0.144177 Eh
Sum of electronic and zero-point Energies -495.742182 Eh
Sum of electronic and thermal Energies -495.732454 Eh
Sum of electronic and thermal Enthalpies -495.731510 Eh
Sum of electronic and thermal Free Energies -495.776545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9120 0.0000 2.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4785 -56.6358 -76.5256 0.0000 -2.1022 0.0001

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