GENERAL INFO

Title: 000184768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 3 N 2 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: -1213.69571561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7698 -4.0697 1.3461 6.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0648 -75.3561 -84.6759 -8.3766 -4.5227 -0.9511

JOB |

Energies

Energy Value Units
SCF Done: -1213.69577053 Eh
Zero-point correction 0.128896 Eh
Thermal correction to Energy 0.142629 Eh
Thermal correction to Enthalpy 0.143573 Eh
Thermal correction to Gibbs Free Energy 0.087203 Eh
Sum of electronic and zero-point Energies -1213.566875 Eh
Sum of electronic and thermal Energies -1213.553142 Eh
Sum of electronic and thermal Enthalpies -1213.552197 Eh
Sum of electronic and thermal Free Energies -1213.608567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4506 -2.9923 1.5692 6.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3072 -78.6499 -84.6883 -12.6473 -3.6933 -2.5283

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