GENERAL INFO

Title: 000038502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -665.390156117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1081 0.9796 -0.0003 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5683 -75.4290 -101.6151 -0.8721 0.0121 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -665.390157072 Eh
Zero-point correction 0.211944 Eh
Thermal correction to Energy 0.224420 Eh
Thermal correction to Enthalpy 0.225364 Eh
Thermal correction to Gibbs Free Energy 0.174125 Eh
Sum of electronic and zero-point Energies -665.178213 Eh
Sum of electronic and thermal Energies -665.165737 Eh
Sum of electronic and thermal Enthalpies -665.164793 Eh
Sum of electronic and thermal Free Energies -665.216032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1186 0.9457 0.0003 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7561 -75.5089 -101.6152 1.2137 0.0121 0.0054

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