GENERAL INFO

Title: 000006402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 2 F 2
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: -303.566352774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0636 -2.4648 -0.0474 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6944 -51.2232 -54.0887 -0.8209 -0.0094 0.0642

JOB |

Energies

Energy Value Units
SCF Done: -303.566337301 Eh
Zero-point correction 0.038847 Eh
Thermal correction to Energy 0.045729 Eh
Thermal correction to Enthalpy 0.046673 Eh
Thermal correction to Gibbs Free Energy 0.005004 Eh
Sum of electronic and zero-point Energies -303.527490 Eh
Sum of electronic and thermal Energies -303.520609 Eh
Sum of electronic and thermal Enthalpies -303.519664 Eh
Sum of electronic and thermal Free Energies -303.561333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2924 -2.4485 0.0047 2.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4812 -52.7203 -54.0902 1.1238 0.0019 -0.0089

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