GENERAL INFO

Title: 000009628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 1 Cl 1 F 3
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: -849.311207701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 1.2567 -1.8795 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8132 -56.0655 -53.3742 -0.8017 -0.4984 -0.7731

JOB |

Energies

Energy Value Units
SCF Done: -849.311205495 Eh
Zero-point correction 0.030918 Eh
Thermal correction to Energy 0.038432 Eh
Thermal correction to Enthalpy 0.039377 Eh
Thermal correction to Gibbs Free Energy -0.003121 Eh
Sum of electronic and zero-point Energies -849.280287 Eh
Sum of electronic and thermal Energies -849.272773 Eh
Sum of electronic and thermal Enthalpies -849.271829 Eh
Sum of electronic and thermal Free Energies -849.314327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7180 -1.2309 -1.7595 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0289 -57.5095 -53.5644 -0.0827 0.8131 0.1234

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