GENERAL INFO

Title: 000132430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Br 2 Cl 3
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: -1796.19469864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9354 -1.1259 -0.7457 2.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2575 -143.1315 -126.8703 0.8705 -6.3572 4.3031

JOB |

Energies

Energy Value Units
SCF Done: -1796.19469475 Eh
Zero-point correction 0.226551 Eh
Thermal correction to Energy 0.245882 Eh
Thermal correction to Enthalpy 0.246826 Eh
Thermal correction to Gibbs Free Energy 0.174760 Eh
Sum of electronic and zero-point Energies -1795.968144 Eh
Sum of electronic and thermal Energies -1795.948813 Eh
Sum of electronic and thermal Enthalpies -1795.947869 Eh
Sum of electronic and thermal Free Energies -1796.019934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0699 -0.9076 0.6782 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2425 -144.9389 -124.1695 -1.2531 -4.8173 -0.4881

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