GENERAL INFO

Title: 000287230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N6
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: -1020.36507929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2813 2.7062 -0.0192 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9845 -118.1528 -144.7162 -4.6174 0.1702 -0.2339

JOB |

Energies

Energy Value Units
SCF Done: -1020.36507912 Eh
Zero-point correction 0.270049 Eh
Thermal correction to Energy 0.287253 Eh
Thermal correction to Enthalpy 0.288197 Eh
Thermal correction to Gibbs Free Energy 0.225547 Eh
Sum of electronic and zero-point Energies -1020.095030 Eh
Sum of electronic and thermal Energies -1020.077827 Eh
Sum of electronic and thermal Enthalpies -1020.076882 Eh
Sum of electronic and thermal Free Energies -1020.139532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 2.7062 -0.0005 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0332 -118.2147 -144.7185 4.3709 -0.0082 0.0036

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