GENERAL INFO

Title: 000146015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Br 2 O 1
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: -415.890001340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3673 0.0000 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8824 -86.2275 -86.5787 0.0001 0.0919 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -415.890001424 Eh
Zero-point correction 0.227535 Eh
Thermal correction to Energy 0.242522 Eh
Thermal correction to Enthalpy 0.243466 Eh
Thermal correction to Gibbs Free Energy 0.179926 Eh
Sum of electronic and zero-point Energies -415.662466 Eh
Sum of electronic and thermal Energies -415.647479 Eh
Sum of electronic and thermal Enthalpies -415.646535 Eh
Sum of electronic and thermal Free Energies -415.710075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3673 0.0000 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8825 -86.1447 -86.5786 0.0001 0.0549 0.0000

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