GENERAL INFO

Title: 000041044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 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: -170.056107677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4708 0.0004 0.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9941 -83.0511 -75.1325 0.0018 0.4646 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -170.056087659 Eh
Zero-point correction 0.063381 Eh
Thermal correction to Energy 0.072794 Eh
Thermal correction to Enthalpy 0.073738 Eh
Thermal correction to Gibbs Free Energy 0.024286 Eh
Sum of electronic and zero-point Energies -169.992707 Eh
Sum of electronic and thermal Energies -169.983293 Eh
Sum of electronic and thermal Enthalpies -169.982349 Eh
Sum of electronic and thermal Free Energies -170.031801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4708 0.0000 0.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9383 -83.0416 -75.1885 0.0001 0.8091 -0.0006

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