GENERAL INFO

Title: 000089848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 1 Cl 1 O 1
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: -782.816131080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0506 -2.4143 -0.0013 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3896 -73.1878 -69.1231 1.2018 -0.0423 -0.0720

JOB |

Energies

Energy Value Units
SCF Done: -782.816145960 Eh
Zero-point correction 0.149086 Eh
Thermal correction to Energy 0.160494 Eh
Thermal correction to Enthalpy 0.161438 Eh
Thermal correction to Gibbs Free Energy 0.107854 Eh
Sum of electronic and zero-point Energies -782.667060 Eh
Sum of electronic and thermal Energies -782.655652 Eh
Sum of electronic and thermal Enthalpies -782.654708 Eh
Sum of electronic and thermal Free Energies -782.708292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8722 -2.4843 0.0149 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1439 -73.4451 -69.1229 -3.6883 0.0223 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License