GENERAL INFO

Title: 000057829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 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: -1307.84205383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5677 -1.5296 0.3134 2.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8624 -82.9291 -82.4018 -6.3229 -2.0314 -2.0147

JOB |

Energies

Energy Value Units
SCF Done: -1307.84204179 Eh
Zero-point correction 0.203909 Eh
Thermal correction to Energy 0.217507 Eh
Thermal correction to Enthalpy 0.218451 Eh
Thermal correction to Gibbs Free Energy 0.161302 Eh
Sum of electronic and zero-point Energies -1307.638132 Eh
Sum of electronic and thermal Energies -1307.624535 Eh
Sum of electronic and thermal Enthalpies -1307.623591 Eh
Sum of electronic and thermal Free Energies -1307.680740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6206 -1.4954 0.1727 2.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6086 -81.3637 -82.6646 -5.3188 -3.0968 -1.2134

Report data Creative Commons License
This HTML file Creative Commons License