GENERAL INFO

Title: 000058220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 F 12 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: -2303.50709170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4479 8.9354 -2.7024 10.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4909 -213.6250 -218.1184 -3.9872 5.0442 0.7889

JOB |

Energies

Energy Value Units
SCF Done: -2303.50693932 Eh
Zero-point correction 0.350899 Eh
Thermal correction to Energy 0.386686 Eh
Thermal correction to Enthalpy 0.387630 Eh
Thermal correction to Gibbs Free Energy 0.278786 Eh
Sum of electronic and zero-point Energies -2303.156041 Eh
Sum of electronic and thermal Energies -2303.120253 Eh
Sum of electronic and thermal Enthalpies -2303.119309 Eh
Sum of electronic and thermal Free Energies -2303.228153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2995 9.3513 -2.9286 10.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5343 -210.9128 -216.8035 -2.3026 5.8550 0.3291

Report data Creative Commons License
This HTML file Creative Commons License