GENERAL INFO

Title: 000067988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1040.80832452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3242 -1.5179 -0.0019 2.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1677 -75.9748 -86.7396 -0.2343 -0.0089 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1040.80832780 Eh
Zero-point correction 0.082023 Eh
Thermal correction to Energy 0.092177 Eh
Thermal correction to Enthalpy 0.093121 Eh
Thermal correction to Gibbs Free Energy 0.044525 Eh
Sum of electronic and zero-point Energies -1040.726305 Eh
Sum of electronic and thermal Energies -1040.716151 Eh
Sum of electronic and thermal Enthalpies -1040.715207 Eh
Sum of electronic and thermal Free Energies -1040.763803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 1.7422 -0.0008 2.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1323 -75.6773 -86.7395 -4.7822 0.0028 0.0001

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