GENERAL INFO

Title: 000067963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 3 N 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: -1083.33414876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9391 -2.1858 -0.0042 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5116 -59.6710 -79.8361 1.8671 0.0116 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1083.33415062 Eh
Zero-point correction 0.108830 Eh
Thermal correction to Energy 0.119870 Eh
Thermal correction to Enthalpy 0.120814 Eh
Thermal correction to Gibbs Free Energy 0.070195 Eh
Sum of electronic and zero-point Energies -1083.225321 Eh
Sum of electronic and thermal Energies -1083.214281 Eh
Sum of electronic and thermal Enthalpies -1083.213337 Eh
Sum of electronic and thermal Free Energies -1083.263956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9244 2.1921 -0.0016 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9552 -59.7668 -79.8361 2.6192 -0.0043 -0.0009

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