GENERAL INFO

Title: 000112376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 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: -528.362750572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -2.4300 -1.9261 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5034 -53.2649 -55.2614 -0.6608 -3.3165 1.6721

JOB |

Energies

Energy Value Units
SCF Done: -528.362796843 Eh
Zero-point correction 0.059248 Eh
Thermal correction to Energy 0.067957 Eh
Thermal correction to Enthalpy 0.068901 Eh
Thermal correction to Gibbs Free Energy 0.024557 Eh
Sum of electronic and zero-point Energies -528.303549 Eh
Sum of electronic and thermal Energies -528.294840 Eh
Sum of electronic and thermal Enthalpies -528.293896 Eh
Sum of electronic and thermal Free Energies -528.338239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 -2.4613 2.0299 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0011 -53.5935 -55.3947 2.1378 -3.3856 -2.8265

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