GENERAL INFO

Title: 000177814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 O 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: -1383.06188519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7273 1.4021 2.1652 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7579 -88.8057 -91.1858 -10.3366 2.7666 3.3748

JOB |

Energies

Energy Value Units
SCF Done: -1383.06190552 Eh
Zero-point correction 0.208363 Eh
Thermal correction to Energy 0.223338 Eh
Thermal correction to Enthalpy 0.224282 Eh
Thermal correction to Gibbs Free Energy 0.164879 Eh
Sum of electronic and zero-point Energies -1382.853543 Eh
Sum of electronic and thermal Energies -1382.838568 Eh
Sum of electronic and thermal Enthalpies -1382.837623 Eh
Sum of electronic and thermal Free Energies -1382.897026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0332 1.2559 -2.1309 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5383 -82.7128 -91.1706 9.9831 4.7815 -2.5749

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