GENERAL INFO

Title: 000292090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2Br4
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: -168.822647571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 0.0974 -1.6709 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5491 -75.1598 -77.4296 -0.2273 -3.8995 -1.5102

JOB |

Energies

Energy Value Units
SCF Done: -168.822657869 Eh
Zero-point correction 0.040345 Eh
Thermal correction to Energy 0.049398 Eh
Thermal correction to Enthalpy 0.050342 Eh
Thermal correction to Gibbs Free Energy 0.000734 Eh
Sum of electronic and zero-point Energies -168.782313 Eh
Sum of electronic and thermal Energies -168.773260 Eh
Sum of electronic and thermal Enthalpies -168.772316 Eh
Sum of electronic and thermal Free Energies -168.821924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8277 -0.1590 1.6106 1.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2520 -75.0610 -76.3874 0.1464 3.7248 -1.4452

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