GENERAL INFO

Title: 000155640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 F 5 N 3 O 3
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: -1656.59240925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8500 -3.3808 -4.4084 6.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0390 -174.8647 -182.4731 43.1540 42.4322 0.7289

JOB |

Energies

Energy Value Units
SCF Done: -1656.59231313 Eh
Zero-point correction 0.287484 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314503 Eh
Thermal correction to Gibbs Free Energy 0.226109 Eh
Sum of electronic and zero-point Energies -1656.304830 Eh
Sum of electronic and thermal Energies -1656.278754 Eh
Sum of electronic and thermal Enthalpies -1656.277810 Eh
Sum of electronic and thermal Free Energies -1656.366204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6648 5.3715 1.8441 6.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2052 -172.7303 -181.3388 -60.2510 -11.5762 -3.4565

Report data Creative Commons License
This HTML file Creative Commons License