GENERAL INFO

Title: 000293741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N4
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: -910.809693811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 0.3495 1.9874 2.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7077 -118.0256 -135.8613 -0.2253 -0.0158 -6.3663

JOB |

Energies

Energy Value Units
SCF Done: -910.809632030 Eh
Zero-point correction 0.251243 Eh
Thermal correction to Energy 0.269162 Eh
Thermal correction to Enthalpy 0.270107 Eh
Thermal correction to Gibbs Free Energy 0.201927 Eh
Sum of electronic and zero-point Energies -910.558389 Eh
Sum of electronic and thermal Energies -910.540470 Eh
Sum of electronic and thermal Enthalpies -910.539525 Eh
Sum of electronic and thermal Free Energies -910.607705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4956 1.2595 -1.6081 2.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9437 -120.6900 -132.7674 -3.2022 0.4911 9.1801

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