GENERAL INFO

Title: 000152522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98695
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: -665.389384318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9872 0.0712 -0.0037 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3129 -77.9519 -101.6207 -7.7154 -0.0173 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -665.389397245 Eh
Zero-point correction 0.211962 Eh
Thermal correction to Energy 0.224440 Eh
Thermal correction to Enthalpy 0.225384 Eh
Thermal correction to Gibbs Free Energy 0.174155 Eh
Sum of electronic and zero-point Energies -665.177436 Eh
Sum of electronic and thermal Energies -665.164957 Eh
Sum of electronic and thermal Enthalpies -665.164013 Eh
Sum of electronic and thermal Free Energies -665.215243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9856 0.1227 0.0037 2.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2053 -78.2151 -101.6212 7.4168 -0.0171 0.0002

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