GENERAL INFO

Title: 000231250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O2
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: -1139.66460622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5808 -143.6344 -155.3669 1.3022 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1139.66460594 Eh
Zero-point correction 0.317060 Eh
Thermal correction to Energy 0.337980 Eh
Thermal correction to Enthalpy 0.338924 Eh
Thermal correction to Gibbs Free Energy 0.266114 Eh
Sum of electronic and zero-point Energies -1139.347546 Eh
Sum of electronic and thermal Energies -1139.326626 Eh
Sum of electronic and thermal Enthalpies -1139.325682 Eh
Sum of electronic and thermal Free Energies -1139.398492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5620 -143.6528 -155.3672 1.2137 0.0000 -0.0003

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