GENERAL INFO

Title: 000143172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -223.008850334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3590 3.4714 0.0027 3.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5911 -64.8885 -62.0674 -2.0692 2.3780 0.3565

JOB |

Energies

Energy Value Units
SCF Done: -223.008857932 Eh
Zero-point correction 0.139392 Eh
Thermal correction to Energy 0.148888 Eh
Thermal correction to Enthalpy 0.149833 Eh
Thermal correction to Gibbs Free Energy 0.101304 Eh
Sum of electronic and zero-point Energies -222.869466 Eh
Sum of electronic and thermal Energies -222.859970 Eh
Sum of electronic and thermal Enthalpies -222.859025 Eh
Sum of electronic and thermal Free Energies -222.907554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0269 3.5803 -0.1455 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7946 -59.7474 -61.8361 2.5024 1.5568 0.0549

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