GENERAL INFO

Title: 000060512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 2 Cl 1
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: -643.139794492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9185 0.7891 1.5241 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5594 -70.8175 -67.0954 -2.5607 -0.8543 0.1085

JOB |

Energies

Energy Value Units
SCF Done: -643.139791757 Eh
Zero-point correction 0.102274 Eh
Thermal correction to Energy 0.111464 Eh
Thermal correction to Enthalpy 0.112408 Eh
Thermal correction to Gibbs Free Energy 0.065066 Eh
Sum of electronic and zero-point Energies -643.037518 Eh
Sum of electronic and thermal Energies -643.028328 Eh
Sum of electronic and thermal Enthalpies -643.027384 Eh
Sum of electronic and thermal Free Energies -643.074726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2138 -1.5047 1.6994 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4844 -70.2848 -66.0355 1.3665 0.4783 -0.5409

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