GENERAL INFO

Title: 000101668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 1 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: -865.821542042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3663 0.5129 0.0603 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0126 -61.1217 -53.1712 -0.5237 -2.0155 -0.8071

JOB |

Energies

Energy Value Units
SCF Done: -865.821575376 Eh
Zero-point correction 0.098452 Eh
Thermal correction to Energy 0.107719 Eh
Thermal correction to Enthalpy 0.108663 Eh
Thermal correction to Gibbs Free Energy 0.062129 Eh
Sum of electronic and zero-point Energies -865.723124 Eh
Sum of electronic and thermal Energies -865.713856 Eh
Sum of electronic and thermal Enthalpies -865.712912 Eh
Sum of electronic and thermal Free Energies -865.759446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4137 0.0526 -0.1936 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2067 -58.3386 -54.9874 -3.7005 -0.7423 3.4966

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