GENERAL INFO

Title: 000116612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 2 F 4
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: -737.402120132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4721 0.7694 -0.4503 1.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6201 -101.5484 -102.5193 11.1845 0.9747 -1.8776

JOB |

Energies

Energy Value Units
SCF Done: -737.402089451 Eh
Zero-point correction 0.190154 Eh
Thermal correction to Energy 0.207117 Eh
Thermal correction to Enthalpy 0.208061 Eh
Thermal correction to Gibbs Free Energy 0.140190 Eh
Sum of electronic and zero-point Energies -737.211936 Eh
Sum of electronic and thermal Energies -737.194973 Eh
Sum of electronic and thermal Enthalpies -737.194029 Eh
Sum of electronic and thermal Free Energies -737.261899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 -0.8876 -0.2270 1.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1946 -102.4993 -103.2422 12.9197 -2.8000 0.9906

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