GENERAL INFO

Title: 000275700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Br2
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: -262.258851141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2553 -0.4231 1.1094 3.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7116 -77.2172 -66.7694 -0.2198 -2.2913 0.2926

JOB |

Energies

Energy Value Units
SCF Done: -262.258829595 Eh
Zero-point correction 0.166566 Eh
Thermal correction to Energy 0.177335 Eh
Thermal correction to Enthalpy 0.178279 Eh
Thermal correction to Gibbs Free Energy 0.127982 Eh
Sum of electronic and zero-point Energies -262.092264 Eh
Sum of electronic and thermal Energies -262.081494 Eh
Sum of electronic and thermal Enthalpies -262.080550 Eh
Sum of electronic and thermal Free Energies -262.130848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2115 3.3822 0.7237 3.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1483 -68.7416 -66.1931 -0.7742 0.2063 -0.5205

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