GENERAL INFO

Title: 000077918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53507
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: -495.880453558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9970 -1.8712 -1.1564 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8101 -69.0717 -65.2107 -4.7241 -2.4415 0.7956

JOB |

Energies

Energy Value Units
SCF Done: -495.880403747 Eh
Zero-point correction 0.177036 Eh
Thermal correction to Energy 0.186698 Eh
Thermal correction to Enthalpy 0.187642 Eh
Thermal correction to Gibbs Free Energy 0.140140 Eh
Sum of electronic and zero-point Energies -495.703368 Eh
Sum of electronic and thermal Energies -495.693706 Eh
Sum of electronic and thermal Enthalpies -495.692762 Eh
Sum of electronic and thermal Free Energies -495.740264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1948 -1.7619 0.3370 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5115 -65.3636 -68.0871 -3.8156 0.4975 0.9487

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