GENERAL INFO

Title: 000261284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl2O2
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: -1462.74086516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8406 -3.0686 1.0746 3.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9462 -108.8174 -94.2599 10.3113 13.2091 -3.6146

JOB |

Energies

Energy Value Units
SCF Done: -1462.74083621 Eh
Zero-point correction 0.287904 Eh
Thermal correction to Energy 0.306064 Eh
Thermal correction to Enthalpy 0.307008 Eh
Thermal correction to Gibbs Free Energy 0.237865 Eh
Sum of electronic and zero-point Energies -1462.452932 Eh
Sum of electronic and thermal Energies -1462.434772 Eh
Sum of electronic and thermal Enthalpies -1462.433828 Eh
Sum of electronic and thermal Free Energies -1462.502972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7939 -3.1698 -0.8335 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4339 -107.8199 -94.9637 -9.3126 14.0131 5.0079

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