GENERAL INFO

Title: 000067712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 F 1 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: -1246.69016199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8783 -0.8430 -0.0001 2.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4479 -58.5030 -51.5103 5.1657 0.0024 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1246.69014168 Eh
Zero-point correction 0.032576 Eh
Thermal correction to Energy 0.039034 Eh
Thermal correction to Enthalpy 0.039978 Eh
Thermal correction to Gibbs Free Energy 0.001056 Eh
Sum of electronic and zero-point Energies -1246.657565 Eh
Sum of electronic and thermal Energies -1246.651108 Eh
Sum of electronic and thermal Enthalpies -1246.650164 Eh
Sum of electronic and thermal Free Energies -1246.689086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0242 -0.0006 0.3765 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3763 -51.5106 -60.1608 0.0029 -2.0621 -0.0112

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