GENERAL INFO

Title: 000161251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 6 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: -1553.29773510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5776 -0.0028 1.7740 3.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0325 -112.1712 -105.1571 -3.5522 -2.5439 3.2543

JOB |

Energies

Energy Value Units
SCF Done: -1553.29768484 Eh
Zero-point correction 0.120076 Eh
Thermal correction to Energy 0.138325 Eh
Thermal correction to Enthalpy 0.139269 Eh
Thermal correction to Gibbs Free Energy 0.070872 Eh
Sum of electronic and zero-point Energies -1553.177608 Eh
Sum of electronic and thermal Energies -1553.159360 Eh
Sum of electronic and thermal Enthalpies -1553.158415 Eh
Sum of electronic and thermal Free Energies -1553.226813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5713 -0.4883 -1.7192 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5935 -113.3941 -104.0060 2.2318 -3.6788 -1.3094

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