GENERAL INFO

Title: 000261763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -835.958853411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1212 1.2544 1.1150 8.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8071 -113.1544 -107.2424 5.2649 3.3154 12.8070

JOB |

Energies

Energy Value Units
SCF Done: -835.958836289 Eh
Zero-point correction 0.265065 Eh
Thermal correction to Energy 0.281694 Eh
Thermal correction to Enthalpy 0.282638 Eh
Thermal correction to Gibbs Free Energy 0.219492 Eh
Sum of electronic and zero-point Energies -835.693772 Eh
Sum of electronic and thermal Energies -835.677142 Eh
Sum of electronic and thermal Enthalpies -835.676198 Eh
Sum of electronic and thermal Free Energies -835.739344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1038 -1.7589 -0.0190 8.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7868 -97.1892 -123.4403 -5.1698 0.0072 0.1506

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