GENERAL INFO

Title: 000268159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Br2
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: -416.893573796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0373 0.0000 0.0000 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3548 -97.2686 -93.5832 0.0000 0.0000 -5.2926

JOB |

Energies

Energy Value Units
SCF Done: -416.893600481 Eh
Zero-point correction 0.239448 Eh
Thermal correction to Energy 0.251432 Eh
Thermal correction to Enthalpy 0.252376 Eh
Thermal correction to Gibbs Free Energy 0.199661 Eh
Sum of electronic and zero-point Energies -416.654152 Eh
Sum of electronic and thermal Energies -416.642168 Eh
Sum of electronic and thermal Enthalpies -416.641224 Eh
Sum of electronic and thermal Free Energies -416.693939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0377 0.0000 0.0000 2.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8218 -101.0005 -89.8515 0.0000 0.0000 -0.5779

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