GENERAL INFO

Title: 000069872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49571
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: -495.919602372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6148 -0.0001 0.0029 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6501 -56.6157 -79.0550 0.0001 -0.0124 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -495.919602372 Eh
Zero-point correction 0.176803 Eh
Thermal correction to Energy 0.186756 Eh
Thermal correction to Enthalpy 0.187700 Eh
Thermal correction to Gibbs Free Energy 0.142202 Eh
Sum of electronic and zero-point Energies -495.742799 Eh
Sum of electronic and thermal Energies -495.732846 Eh
Sum of electronic and thermal Enthalpies -495.731902 Eh
Sum of electronic and thermal Free Energies -495.777400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6148 0.0000 0.0029 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6828 -56.6157 -79.0550 0.0000 -0.0120 -0.0286

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