GENERAL INFO

Title: 000119466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3
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: -627.324189660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4313 -1.7540 0.0005 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8211 -78.8028 -94.1374 0.0833 -0.0004 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -627.324193174 Eh
Zero-point correction 0.205123 Eh
Thermal correction to Energy 0.216870 Eh
Thermal correction to Enthalpy 0.217814 Eh
Thermal correction to Gibbs Free Energy 0.167671 Eh
Sum of electronic and zero-point Energies -627.119070 Eh
Sum of electronic and thermal Energies -627.107324 Eh
Sum of electronic and thermal Enthalpies -627.106379 Eh
Sum of electronic and thermal Free Energies -627.156522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4427 1.7184 -0.0005 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2136 -78.8143 -94.1374 -0.4812 0.0002 -0.0018

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