GENERAL INFO

Title: 000069623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49811
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: -528.358125511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 -1.9107 2.8092 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1477 -56.2018 -51.9099 -1.9864 -2.3267 -0.7573

JOB |

Energies

Energy Value Units
SCF Done: -528.358120910 Eh
Zero-point correction 0.060643 Eh
Thermal correction to Energy 0.069159 Eh
Thermal correction to Enthalpy 0.070104 Eh
Thermal correction to Gibbs Free Energy 0.025060 Eh
Sum of electronic and zero-point Energies -528.297478 Eh
Sum of electronic and thermal Energies -528.288961 Eh
Sum of electronic and thermal Enthalpies -528.288017 Eh
Sum of electronic and thermal Free Energies -528.333061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.2669 -2.5280 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1821 -56.2954 -52.3071 -0.2968 4.8299 -1.2671

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