GENERAL INFO

Title: 000121161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 2 F 4 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: -1661.90221009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0041 -0.0176 0.5725 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1739 -90.5362 -82.1546 2.0349 1.9032 -0.1386

JOB |

Energies

Energy Value Units
SCF Done: -1661.90220657 Eh
Zero-point correction 0.090024 Eh
Thermal correction to Energy 0.103928 Eh
Thermal correction to Enthalpy 0.104872 Eh
Thermal correction to Gibbs Free Energy 0.048050 Eh
Sum of electronic and zero-point Energies -1661.812183 Eh
Sum of electronic and thermal Energies -1661.798278 Eh
Sum of electronic and thermal Enthalpies -1661.797334 Eh
Sum of electronic and thermal Free Energies -1661.854157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8857 -0.1080 0.8814 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4505 -90.0283 -83.7145 1.6841 5.3458 -2.5677

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