GENERAL INFO

Title: 000144412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 2 Cl 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: -1063.25893687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 0.3488 0.0466 0.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0240 -78.8582 -70.0069 0.8666 1.3030 -1.5923

JOB |

Energies

Energy Value Units
SCF Done: -1063.25891939 Eh
Zero-point correction 0.064534 Eh
Thermal correction to Energy 0.073474 Eh
Thermal correction to Enthalpy 0.074418 Eh
Thermal correction to Gibbs Free Energy 0.027421 Eh
Sum of electronic and zero-point Energies -1063.194385 Eh
Sum of electronic and thermal Energies -1063.185446 Eh
Sum of electronic and thermal Enthalpies -1063.184502 Eh
Sum of electronic and thermal Free Energies -1063.231499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -0.1901 0.0869 0.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3677 -79.6124 -69.8493 0.2722 0.6584 1.4898

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