GENERAL INFO

Title: 000162001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100414
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: -1083.33553712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4109 -2.6823 -0.0026 6.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3707 -68.7499 -79.7744 5.9225 0.0026 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1083.33553291 Eh
Zero-point correction 0.109025 Eh
Thermal correction to Energy 0.119071 Eh
Thermal correction to Enthalpy 0.120016 Eh
Thermal correction to Gibbs Free Energy 0.073215 Eh
Sum of electronic and zero-point Energies -1083.226508 Eh
Sum of electronic and thermal Energies -1083.216462 Eh
Sum of electronic and thermal Enthalpies -1083.215517 Eh
Sum of electronic and thermal Free Energies -1083.262317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0503 3.3119 -0.0001 6.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7356 -66.1294 -79.7750 -5.9666 0.0014 0.0001

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