GENERAL INFO

Title: 000151841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99170
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: -495.901396094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7198 0.3752 -0.0212 0.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6489 -73.0541 -72.8891 -2.8431 0.2087 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -495.901398619 Eh
Zero-point correction 0.174751 Eh
Thermal correction to Energy 0.185207 Eh
Thermal correction to Enthalpy 0.186151 Eh
Thermal correction to Gibbs Free Energy 0.138222 Eh
Sum of electronic and zero-point Energies -495.726648 Eh
Sum of electronic and thermal Energies -495.716192 Eh
Sum of electronic and thermal Enthalpies -495.715248 Eh
Sum of electronic and thermal Free Energies -495.763176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7114 0.3916 0.0015 0.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7856 -72.9163 -72.8901 3.2982 0.0022 -0.0007

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