GENERAL INFO

Title: 000158655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 1 N 1 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: -1069.87642888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 1.4513 -0.0002 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0013 -66.0753 -73.7335 1.2301 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1069.87643075 Eh
Zero-point correction 0.085238 Eh
Thermal correction to Energy 0.095740 Eh
Thermal correction to Enthalpy 0.096685 Eh
Thermal correction to Gibbs Free Energy 0.047726 Eh
Sum of electronic and zero-point Energies -1069.791193 Eh
Sum of electronic and thermal Energies -1069.780690 Eh
Sum of electronic and thermal Enthalpies -1069.779746 Eh
Sum of electronic and thermal Free Energies -1069.828705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5312 1.6518 0.0002 3.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2870 -65.8860 -73.7329 0.7125 0.0002 0.0011

Report data Creative Commons License
This HTML file Creative Commons License