GENERAL INFO

Title: 000047977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 8
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: -1132.07496612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0170 0.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0994 -140.8759 -161.4460 27.4524 0.0026 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1132.07496799 Eh
Zero-point correction 0.321279 Eh
Thermal correction to Energy 0.341604 Eh
Thermal correction to Enthalpy 0.342548 Eh
Thermal correction to Gibbs Free Energy 0.271326 Eh
Sum of electronic and zero-point Energies -1131.753689 Eh
Sum of electronic and thermal Energies -1131.733364 Eh
Sum of electronic and thermal Enthalpies -1131.732420 Eh
Sum of electronic and thermal Free Energies -1131.803642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0170 0.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3152 -140.6597 -161.4458 -27.7480 -0.0177 0.0089

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