GENERAL INFO

Title: 000286122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18Br2
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: -494.158863075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0048 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1529 -98.6965 -101.3389 4.9603 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -494.158883581 Eh
Zero-point correction 0.275272 Eh
Thermal correction to Energy 0.287636 Eh
Thermal correction to Enthalpy 0.288580 Eh
Thermal correction to Gibbs Free Energy 0.236322 Eh
Sum of electronic and zero-point Energies -493.883611 Eh
Sum of electronic and thermal Energies -493.871247 Eh
Sum of electronic and thermal Enthalpies -493.870303 Eh
Sum of electronic and thermal Free Energies -493.922562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0048 0.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8201 -98.0278 -101.3396 1.5519 0.0007 0.0001

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