GENERAL INFO

Title: 000157541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 3 F 3 N 4 O 4
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: -2735.93008516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3731 -0.0208 -0.5823 4.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0164 -195.9619 -182.2011 -3.3997 -1.9773 5.7758

JOB |

Energies

Energy Value Units
SCF Done: -2735.93013019 Eh
Zero-point correction 0.212862 Eh
Thermal correction to Energy 0.239614 Eh
Thermal correction to Enthalpy 0.240559 Eh
Thermal correction to Gibbs Free Energy 0.153143 Eh
Sum of electronic and zero-point Energies -2735.717268 Eh
Sum of electronic and thermal Energies -2735.690516 Eh
Sum of electronic and thermal Enthalpies -2735.689572 Eh
Sum of electronic and thermal Free Energies -2735.776988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3581 -0.1697 -0.6604 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4193 -194.7649 -182.8613 -2.5922 4.1468 6.4763

Report data Creative Commons License
This HTML file Creative Commons License