GENERAL INFO

Title: 000069778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 F 3 N 1 O 4 P 1 S 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: -2278.14736545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6476 -4.7009 1.8639 10.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1348 -137.4754 -155.5629 7.7095 1.4470 -1.2474

JOB |

Energies

Energy Value Units
SCF Done: -2278.14750298 Eh
Zero-point correction 0.201733 Eh
Thermal correction to Energy 0.225133 Eh
Thermal correction to Enthalpy 0.226077 Eh
Thermal correction to Gibbs Free Energy 0.144684 Eh
Sum of electronic and zero-point Energies -2277.945770 Eh
Sum of electronic and thermal Energies -2277.922370 Eh
Sum of electronic and thermal Enthalpies -2277.921426 Eh
Sum of electronic and thermal Free Energies -2278.002819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3416 -2.5919 -2.5199 10.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1241 -136.1728 -154.0171 -7.2313 -0.0632 5.0755

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