GENERAL INFO

Title: 000056034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 1 Cl 4
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: -2082.18033209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.8317 0.0000 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8191 -94.4833 -100.4591 0.0053 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2082.18033210 Eh
Zero-point correction 0.049991 Eh
Thermal correction to Energy 0.060993 Eh
Thermal correction to Enthalpy 0.061937 Eh
Thermal correction to Gibbs Free Energy 0.010569 Eh
Sum of electronic and zero-point Energies -2082.130342 Eh
Sum of electronic and thermal Energies -2082.119339 Eh
Sum of electronic and thermal Enthalpies -2082.118395 Eh
Sum of electronic and thermal Free Energies -2082.169763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.8316 0.0000 0.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8191 -93.6286 -100.4591 0.0095 -0.0004 0.0001

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