GENERAL INFO

Title: 000104186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1139.72173314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9168 3.9514 -0.1345 5.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8956 -155.2861 -152.7974 14.4907 -0.5166 0.3065

JOB |

Energies

Energy Value Units
SCF Done: -1139.72181146 Eh
Zero-point correction 0.318134 Eh
Thermal correction to Energy 0.340909 Eh
Thermal correction to Enthalpy 0.341853 Eh
Thermal correction to Gibbs Free Energy 0.265157 Eh
Sum of electronic and zero-point Energies -1139.403677 Eh
Sum of electronic and thermal Energies -1139.380902 Eh
Sum of electronic and thermal Enthalpies -1139.379958 Eh
Sum of electronic and thermal Free Energies -1139.456655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6393 -4.8979 -0.1376 5.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6155 -163.7830 -152.7680 11.8094 0.5911 -0.0503

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