GENERAL INFO

Title: 000241754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Br2Cl2
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: -1063.25646307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1230 0.3264 0.4739 1.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0385 -74.9688 -72.5468 -0.2465 -2.0597 -0.6079

JOB |

Energies

Energy Value Units
SCF Done: -1063.25642968 Eh
Zero-point correction 0.064995 Eh
Thermal correction to Energy 0.073909 Eh
Thermal correction to Enthalpy 0.074853 Eh
Thermal correction to Gibbs Free Energy 0.027275 Eh
Sum of electronic and zero-point Energies -1063.191435 Eh
Sum of electronic and thermal Energies -1063.182521 Eh
Sum of electronic and thermal Enthalpies -1063.181577 Eh
Sum of electronic and thermal Free Energies -1063.229155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1457 -0.2622 -0.4600 1.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3092 -77.0467 -72.7300 3.3196 -1.2342 1.3965

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