GENERAL INFO

Title: 000118539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 1 F 3 N 2 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: -1706.72043143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0961 -9.0781 -0.2182 9.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6751 -146.4667 -145.5496 9.0108 -1.0641 0.4272

JOB |

Energies

Energy Value Units
SCF Done: -1706.72044535 Eh
Zero-point correction 0.202778 Eh
Thermal correction to Energy 0.221783 Eh
Thermal correction to Enthalpy 0.222727 Eh
Thermal correction to Gibbs Free Energy 0.153308 Eh
Sum of electronic and zero-point Energies -1706.517667 Eh
Sum of electronic and thermal Energies -1706.498662 Eh
Sum of electronic and thermal Enthalpies -1706.497718 Eh
Sum of electronic and thermal Free Energies -1706.567137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2070 9.0295 0.0595 9.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2476 -147.8837 -145.5216 10.4196 0.4712 0.0066

Report data Creative Commons License
This HTML file Creative Commons License