GENERAL INFO

Title: 000158732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 F 2 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: -1338.00945142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7511 -7.0605 -2.2541 7.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3000 -157.3252 -167.3135 30.5983 12.4574 -3.8577

JOB |

Energies

Energy Value Units
SCF Done: -1338.00947129 Eh
Zero-point correction 0.301614 Eh
Thermal correction to Energy 0.325519 Eh
Thermal correction to Enthalpy 0.326464 Eh
Thermal correction to Gibbs Free Energy 0.243350 Eh
Sum of electronic and zero-point Energies -1337.707857 Eh
Sum of electronic and thermal Energies -1337.683952 Eh
Sum of electronic and thermal Enthalpies -1337.683008 Eh
Sum of electronic and thermal Free Energies -1337.766121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7467 7.1924 -1.7962 7.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0614 -157.9645 -166.6043 30.4038 -10.4687 4.1886

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