GENERAL INFO

Title: 000293742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4
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: -758.657293991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2015 -5.5264 -0.5685 5.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3379 -101.1002 -106.7249 -0.9532 -2.2296 -0.8825

JOB |

Energies

Energy Value Units
SCF Done: -758.657294080 Eh
Zero-point correction 0.231780 Eh
Thermal correction to Energy 0.246397 Eh
Thermal correction to Enthalpy 0.247341 Eh
Thermal correction to Gibbs Free Energy 0.189221 Eh
Sum of electronic and zero-point Energies -758.425514 Eh
Sum of electronic and thermal Energies -758.410897 Eh
Sum of electronic and thermal Enthalpies -758.409953 Eh
Sum of electronic and thermal Free Energies -758.468073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2074 5.5446 -0.3041 5.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4035 -101.8767 -106.6023 -0.8364 2.2803 1.0686

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