GENERAL INFO

Title: 000152925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -144.501592536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3147 -1.1836 0.6135 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4451 -51.4269 -49.2072 0.6769 0.1252 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -144.501535075 Eh
Zero-point correction 0.083053 Eh
Thermal correction to Energy 0.089858 Eh
Thermal correction to Enthalpy 0.090802 Eh
Thermal correction to Gibbs Free Energy 0.049808 Eh
Sum of electronic and zero-point Energies -144.418482 Eh
Sum of electronic and thermal Energies -144.411677 Eh
Sum of electronic and thermal Enthalpies -144.410733 Eh
Sum of electronic and thermal Free Energies -144.451727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 2.4539 0.4924 2.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4282 -47.4004 -49.1878 1.5833 -0.0417 0.4493

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