GENERAL INFO

Title: 000062315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44419
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: -1533.48558079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0605 -0.6439 1.1859 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6845 -70.7910 -65.2152 0.1128 -1.6217 0.7304

JOB |

Energies

Energy Value Units
SCF Done: -1533.48557437 Eh
Zero-point correction 0.042791 Eh
Thermal correction to Energy 0.053035 Eh
Thermal correction to Enthalpy 0.053979 Eh
Thermal correction to Gibbs Free Energy 0.005938 Eh
Sum of electronic and zero-point Energies -1533.442784 Eh
Sum of electronic and thermal Energies -1533.432539 Eh
Sum of electronic and thermal Enthalpies -1533.431595 Eh
Sum of electronic and thermal Free Energies -1533.479636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0472 0.8118 -1.0787 1.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7907 -71.2641 -64.6704 -0.5422 0.8772 0.0233

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