GENERAL INFO

Title: 000092757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 1 Cl 1 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: -750.159680928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7122 -0.9641 2.4477 2.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7275 -48.8937 -49.2473 -0.5917 0.1254 -1.4299

JOB |

Energies

Energy Value Units
SCF Done: -750.159728387 Eh
Zero-point correction 0.039945 Eh
Thermal correction to Energy 0.046589 Eh
Thermal correction to Enthalpy 0.047534 Eh
Thermal correction to Gibbs Free Energy 0.006931 Eh
Sum of electronic and zero-point Energies -750.119783 Eh
Sum of electronic and thermal Energies -750.113139 Eh
Sum of electronic and thermal Enthalpies -750.112195 Eh
Sum of electronic and thermal Free Energies -750.152797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2843 -1.0286 -2.1729 2.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1207 -48.4055 -49.7952 -1.0979 0.9758 1.4969

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