GENERAL INFO

Title: 000008475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8677
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: -1083.33382442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4386 1.5299 0.0029 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4890 -61.6944 -79.7757 6.8533 -0.0020 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1083.33383079 Eh
Zero-point correction 0.108982 Eh
Thermal correction to Energy 0.119978 Eh
Thermal correction to Enthalpy 0.120922 Eh
Thermal correction to Gibbs Free Energy 0.070248 Eh
Sum of electronic and zero-point Energies -1083.224849 Eh
Sum of electronic and thermal Energies -1083.213853 Eh
Sum of electronic and thermal Enthalpies -1083.212909 Eh
Sum of electronic and thermal Free Energies -1083.263582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3836 1.6479 -0.0002 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7421 -61.2170 -79.7756 -5.7415 -0.0019 0.0019

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