GENERAL INFO

Title: 000003024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 Br 2
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: -65.9912947912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.7525 0.0000 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7378 -34.9370 -36.9595 -0.0002 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -65.9912947889 Eh
Zero-point correction 0.027472 Eh
Thermal correction to Energy 0.031421 Eh
Thermal correction to Enthalpy 0.032365 Eh
Thermal correction to Gibbs Free Energy -0.001829 Eh
Sum of electronic and zero-point Energies -65.963823 Eh
Sum of electronic and thermal Energies -65.959874 Eh
Sum of electronic and thermal Enthalpies -65.958930 Eh
Sum of electronic and thermal Free Energies -65.993124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7525 0.0000 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7378 -34.1114 -36.9595 0.0001 0.0000 0.0002

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