GENERAL INFO

Title: 000176544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106736
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: -665.307258726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5303 0.7051 -0.0196 2.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0662 -77.5140 -96.4557 0.6063 2.2721 1.6244

JOB |

Energies

Energy Value Units
SCF Done: -665.307302096 Eh
Zero-point correction 0.211598 Eh
Thermal correction to Energy 0.223296 Eh
Thermal correction to Enthalpy 0.224240 Eh
Thermal correction to Gibbs Free Energy 0.173486 Eh
Sum of electronic and zero-point Energies -665.095704 Eh
Sum of electronic and thermal Energies -665.084006 Eh
Sum of electronic and thermal Enthalpies -665.083062 Eh
Sum of electronic and thermal Free Energies -665.133816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5286 0.7109 -0.0356 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9232 -77.8140 -96.1744 -0.4760 2.2748 -2.8551

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