GENERAL INFO

Title: 000066154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 2 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: -886.477808069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 1.4971 -0.7489 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4514 -49.8337 -44.7611 -5.3011 0.2285 0.2857

JOB |

Energies

Energy Value Units
SCF Done: -886.477818574 Eh
Zero-point correction 0.034071 Eh
Thermal correction to Energy 0.041032 Eh
Thermal correction to Enthalpy 0.041976 Eh
Thermal correction to Gibbs Free Energy 0.001768 Eh
Sum of electronic and zero-point Energies -886.443747 Eh
Sum of electronic and thermal Energies -886.436786 Eh
Sum of electronic and thermal Enthalpies -886.435842 Eh
Sum of electronic and thermal Free Energies -886.476051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7293 -2.0633 0.2616 2.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4766 -45.4785 -48.6876 -4.8988 3.2580 2.3560

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