GENERAL INFO

Title: 000075328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 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: -591.108839128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 -2.7806 0.0005 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5500 -47.9484 -45.5072 1.0059 0.0000 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -591.108840469 Eh
Zero-point correction 0.082777 Eh
Thermal correction to Energy 0.089420 Eh
Thermal correction to Enthalpy 0.090364 Eh
Thermal correction to Gibbs Free Energy 0.051342 Eh
Sum of electronic and zero-point Energies -591.026064 Eh
Sum of electronic and thermal Energies -591.019420 Eh
Sum of electronic and thermal Enthalpies -591.018476 Eh
Sum of electronic and thermal Free Energies -591.057498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9483 2.7714 0.0005 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5475 -46.2502 -45.5073 2.7513 0.0004 0.0000

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