GENERAL INFO

Title: 000011712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 3
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: -116.788543337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 -0.7772 0.0000 0.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6253 -52.6498 -58.7402 0.7523 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -116.788493984 Eh
Zero-point correction 0.022015 Eh
Thermal correction to Energy 0.028247 Eh
Thermal correction to Enthalpy 0.029191 Eh
Thermal correction to Gibbs Free Energy -0.012087 Eh
Sum of electronic and zero-point Energies -116.766479 Eh
Sum of electronic and thermal Energies -116.760247 Eh
Sum of electronic and thermal Enthalpies -116.759303 Eh
Sum of electronic and thermal Free Energies -116.800581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -0.7764 0.0000 0.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4684 -52.4961 -58.7401 0.9977 0.0000 -0.0004

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