GENERAL INFO

Title: 000003558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1860
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: -1796.19472280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9334 -1.1473 -0.7473 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3862 -143.1224 -126.7678 -1.1094 6.2527 3.7817

JOB |

Energies

Energy Value Units
SCF Done: -1796.19469233 Eh
Zero-point correction 0.226560 Eh
Thermal correction to Energy 0.245888 Eh
Thermal correction to Enthalpy 0.246832 Eh
Thermal correction to Gibbs Free Energy 0.174924 Eh
Sum of electronic and zero-point Energies -1795.968132 Eh
Sum of electronic and thermal Energies -1795.948804 Eh
Sum of electronic and thermal Enthalpies -1795.947860 Eh
Sum of electronic and thermal Free Energies -1796.019768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0691 -0.9376 0.6713 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2280 -144.7434 -124.3944 1.2034 4.7705 -0.6040

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