GENERAL INFO

Title: 000062353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 F 5
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: -1533.47570316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2231 1.0487 2.0846 2.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2672 -71.7764 -66.5829 0.9559 0.6450 0.7299

JOB |

Energies

Energy Value Units
SCF Done: -1533.47566116 Eh
Zero-point correction 0.042470 Eh
Thermal correction to Energy 0.052794 Eh
Thermal correction to Enthalpy 0.053738 Eh
Thermal correction to Gibbs Free Energy 0.004880 Eh
Sum of electronic and zero-point Energies -1533.433191 Eh
Sum of electronic and thermal Energies -1533.422867 Eh
Sum of electronic and thermal Enthalpies -1533.421923 Eh
Sum of electronic and thermal Free Energies -1533.470781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3472 -1.5509 -1.7230 2.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0416 -72.0857 -67.5042 -1.0170 0.3814 1.4912

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