GENERAL INFO

Title: 000184767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1158.45020324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2074 -3.4970 1.5894 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0686 -71.5595 -80.8205 -3.6200 -4.3922 -0.3088

JOB |

Energies

Energy Value Units
SCF Done: -1158.45016452 Eh
Zero-point correction 0.112773 Eh
Thermal correction to Energy 0.125063 Eh
Thermal correction to Enthalpy 0.126007 Eh
Thermal correction to Gibbs Free Energy 0.072870 Eh
Sum of electronic and zero-point Energies -1158.337392 Eh
Sum of electronic and thermal Energies -1158.325101 Eh
Sum of electronic and thermal Enthalpies -1158.324157 Eh
Sum of electronic and thermal Free Energies -1158.377295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5172 -3.1779 1.6042 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3755 -71.3014 -80.8255 -6.2807 -4.1278 -1.0044

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