GENERAL INFO

Title: 000262529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2ClF5O
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: -1149.25805057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.3260 0.3775 0.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5931 -63.7117 -60.4813 -1.1849 0.4490 -4.1403

JOB |

Energies

Energy Value Units
SCF Done: -1149.25801214 Eh
Zero-point correction 0.055937 Eh
Thermal correction to Energy 0.066132 Eh
Thermal correction to Enthalpy 0.067076 Eh
Thermal correction to Gibbs Free Energy 0.018880 Eh
Sum of electronic and zero-point Energies -1149.202075 Eh
Sum of electronic and thermal Energies -1149.191880 Eh
Sum of electronic and thermal Enthalpies -1149.190936 Eh
Sum of electronic and thermal Free Energies -1149.239132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 0.2669 -0.4269 0.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4446 -63.1057 -62.1892 2.9190 1.5707 4.0257

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