GENERAL INFO

Title: 000067941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 F 4 O 1
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: -1509.46445658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 -0.6349 -1.9300 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4569 -69.1222 -67.0361 4.6038 -0.3947 3.4250

JOB |

Energies

Energy Value Units
SCF Done: -1509.46441356 Eh
Zero-point correction 0.054006 Eh
Thermal correction to Energy 0.064674 Eh
Thermal correction to Enthalpy 0.065618 Eh
Thermal correction to Gibbs Free Energy 0.016458 Eh
Sum of electronic and zero-point Energies -1509.410408 Eh
Sum of electronic and thermal Energies -1509.399740 Eh
Sum of electronic and thermal Enthalpies -1509.398796 Eh
Sum of electronic and thermal Free Energies -1509.447956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 0.8613 -1.9267 2.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2703 -68.3701 -68.2679 4.7989 1.5404 -4.7375

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