GENERAL INFO

Title: 000106180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -589.873652682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 -1.1542 0.0000 2.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4447 -45.2241 -47.7351 -0.1576 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -589.873637252 Eh
Zero-point correction 0.059769 Eh
Thermal correction to Energy 0.066113 Eh
Thermal correction to Enthalpy 0.067057 Eh
Thermal correction to Gibbs Free Energy 0.027908 Eh
Sum of electronic and zero-point Energies -589.813869 Eh
Sum of electronic and thermal Energies -589.807525 Eh
Sum of electronic and thermal Enthalpies -589.806580 Eh
Sum of electronic and thermal Free Energies -589.845729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5751 -1.8110 0.0000 2.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3121 -44.1766 -47.7352 2.4233 -0.0002 -0.0001

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