GENERAL INFO

Title: 000109199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1460.37014313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0388 5.1538 5.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2024 -93.6202 -106.0199 4.8050 0.0315 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -1460.37014442 Eh
Zero-point correction 0.241258 Eh
Thermal correction to Energy 0.257810 Eh
Thermal correction to Enthalpy 0.258754 Eh
Thermal correction to Gibbs Free Energy 0.194545 Eh
Sum of electronic and zero-point Energies -1460.128886 Eh
Sum of electronic and thermal Energies -1460.112335 Eh
Sum of electronic and thermal Enthalpies -1460.111391 Eh
Sum of electronic and thermal Free Energies -1460.175600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0058 5.1539 5.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7906 -94.0322 -105.4212 5.8910 -0.0060 -0.0171

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