GENERAL INFO

Title: 000261272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Cl2O2
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: -1266.49278997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6923 0.9905 -0.9978 1.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5712 -69.4863 -68.2746 -2.6391 -1.4336 2.5835

JOB |

Energies

Energy Value Units
SCF Done: -1266.49280055 Eh
Zero-point correction 0.148701 Eh
Thermal correction to Energy 0.159688 Eh
Thermal correction to Enthalpy 0.160632 Eh
Thermal correction to Gibbs Free Energy 0.110387 Eh
Sum of electronic and zero-point Energies -1266.344099 Eh
Sum of electronic and thermal Energies -1266.333113 Eh
Sum of electronic and thermal Enthalpies -1266.332169 Eh
Sum of electronic and thermal Free Energies -1266.382413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7567 -0.7112 -1.1732 1.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6620 -68.1997 -69.5471 -2.6901 1.0067 -2.6222

Report data Creative Commons License
This HTML file Creative Commons License