GENERAL INFO

Title: 000055722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 6
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: -1098.72727499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9144 3.5282 -0.7763 12.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2436 -153.1352 -153.5711 -21.5738 1.0249 1.6896

JOB |

Energies

Energy Value Units
SCF Done: -1098.72723007 Eh
Zero-point correction 0.322945 Eh
Thermal correction to Energy 0.343414 Eh
Thermal correction to Enthalpy 0.344358 Eh
Thermal correction to Gibbs Free Energy 0.272031 Eh
Sum of electronic and zero-point Energies -1098.404285 Eh
Sum of electronic and thermal Energies -1098.383816 Eh
Sum of electronic and thermal Enthalpies -1098.382872 Eh
Sum of electronic and thermal Free Energies -1098.455199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1492 -2.7155 0.1912 12.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0020 -157.0554 -153.1551 -20.9560 -0.0523 -2.5429

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