GENERAL INFO

Title: 000104188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4 O 2
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: -1061.21992899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8366 2.5323 0.0298 5.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7060 -133.1680 -139.8751 10.4852 0.0769 0.4153

JOB |

Energies

Energy Value Units
SCF Done: -1061.21996161 Eh
Zero-point correction 0.262225 Eh
Thermal correction to Energy 0.282281 Eh
Thermal correction to Enthalpy 0.283225 Eh
Thermal correction to Gibbs Free Energy 0.213229 Eh
Sum of electronic and zero-point Energies -1060.957737 Eh
Sum of electronic and thermal Energies -1060.937681 Eh
Sum of electronic and thermal Enthalpies -1060.936737 Eh
Sum of electronic and thermal Free Energies -1061.006733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7569 2.6794 0.0171 5.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7750 -134.0465 -139.8918 11.1377 0.1245 0.0035

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