GENERAL INFO

Title: 000004555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Br 2 Cl 2
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: -1335.58902887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0674 -2.0809 0.5129 2.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8016 -126.1076 -111.8856 -6.8127 -4.5182 -2.4664

JOB |

Energies

Energy Value Units
SCF Done: -1335.58898673 Eh
Zero-point correction 0.212446 Eh
Thermal correction to Energy 0.230612 Eh
Thermal correction to Enthalpy 0.231557 Eh
Thermal correction to Gibbs Free Energy 0.161955 Eh
Sum of electronic and zero-point Energies -1335.376541 Eh
Sum of electronic and thermal Energies -1335.358374 Eh
Sum of electronic and thermal Enthalpies -1335.357430 Eh
Sum of electronic and thermal Free Energies -1335.427031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0235 2.1030 0.5984 2.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6773 -123.1381 -110.8078 -9.2731 2.1942 -0.4858

Report data Creative Commons License
This HTML file Creative Commons License