GENERAL INFO

Title: 000158316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 F 4 N 2 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: -1388.93675458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 -7.9528 -3.0081 8.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4206 -148.8311 -156.2208 -1.2669 -5.7742 6.4682

JOB |

Energies

Energy Value Units
SCF Done: -1388.93669643 Eh
Zero-point correction 0.270065 Eh
Thermal correction to Energy 0.292962 Eh
Thermal correction to Enthalpy 0.293906 Eh
Thermal correction to Gibbs Free Energy 0.212338 Eh
Sum of electronic and zero-point Energies -1388.666632 Eh
Sum of electronic and thermal Energies -1388.643735 Eh
Sum of electronic and thermal Enthalpies -1388.642791 Eh
Sum of electronic and thermal Free Energies -1388.724358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9518 8.0246 2.7368 8.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9452 -144.8294 -155.9579 1.2776 6.1299 5.6666

Report data Creative Commons License
This HTML file Creative Commons License