GENERAL INFO

Title: 000058493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 F 5 O 3
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: -1493.41373514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4009 -2.5194 2.2646 6.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8844 -106.7911 -110.4229 -4.2795 -1.7026 -7.3336

JOB |

Energies

Energy Value Units
SCF Done: -1493.41370344 Eh
Zero-point correction 0.155991 Eh
Thermal correction to Energy 0.174206 Eh
Thermal correction to Enthalpy 0.175150 Eh
Thermal correction to Gibbs Free Energy 0.107030 Eh
Sum of electronic and zero-point Energies -1493.257713 Eh
Sum of electronic and thermal Energies -1493.239498 Eh
Sum of electronic and thermal Enthalpies -1493.238553 Eh
Sum of electronic and thermal Free Energies -1493.306673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6570 2.1287 2.0277 6.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4197 -107.9189 -109.9300 -5.7137 3.1292 6.8858

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