GENERAL INFO

Title: 000036960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 F 6 O 2
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: -1672.05839001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2293 -1.4842 0.5420 5.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0195 -125.5434 -124.8987 -2.5583 3.6192 0.1472

JOB |

Energies

Energy Value Units
SCF Done: -1672.05842240 Eh
Zero-point correction 0.214743 Eh
Thermal correction to Energy 0.235243 Eh
Thermal correction to Enthalpy 0.236187 Eh
Thermal correction to Gibbs Free Energy 0.165051 Eh
Sum of electronic and zero-point Energies -1671.843679 Eh
Sum of electronic and thermal Energies -1671.823180 Eh
Sum of electronic and thermal Enthalpies -1671.822236 Eh
Sum of electronic and thermal Free Energies -1671.893371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1492 -1.7932 0.3376 5.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6549 -125.2091 -124.8958 -1.5058 3.6830 -0.1672

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