GENERAL INFO

Title: 000272527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2F2
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: -1542.84402549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2517 1.0049 2.4638 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0614 -93.6711 -101.0796 -0.4461 -5.5608 1.6086

JOB |

Energies

Energy Value Units
SCF Done: -1542.84406267 Eh
Zero-point correction 0.159909 Eh
Thermal correction to Energy 0.172481 Eh
Thermal correction to Enthalpy 0.173425 Eh
Thermal correction to Gibbs Free Energy 0.120275 Eh
Sum of electronic and zero-point Energies -1542.684154 Eh
Sum of electronic and thermal Energies -1542.671582 Eh
Sum of electronic and thermal Enthalpies -1542.670638 Eh
Sum of electronic and thermal Free Energies -1542.723788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2965 0.8260 -2.4718 4.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0534 -93.0441 -101.4198 -0.9721 -4.1612 -2.0315

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