GENERAL INFO

Title: 000067676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 F 3 N 1 O 1
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: -1235.79270150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1460 2.6311 0.0098 4.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8558 -85.9672 -95.1078 -16.0250 -0.0271 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1235.79275498 Eh
Zero-point correction 0.145680 Eh
Thermal correction to Energy 0.159210 Eh
Thermal correction to Enthalpy 0.160154 Eh
Thermal correction to Gibbs Free Energy 0.104102 Eh
Sum of electronic and zero-point Energies -1235.647075 Eh
Sum of electronic and thermal Energies -1235.633545 Eh
Sum of electronic and thermal Enthalpies -1235.632601 Eh
Sum of electronic and thermal Free Energies -1235.688653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3684 -2.2439 0.0124 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5776 -88.6584 -95.1081 -18.1987 0.0525 0.0017

Report data Creative Commons License
This HTML file Creative Commons License