GENERAL INFO

Title: 000211313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2
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: -1002.18416605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 2.1894 -1.8859 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6184 -82.8053 -92.5657 -9.9675 -1.2669 1.1708

JOB |

Energies

Energy Value Units
SCF Done: -1002.18414289 Eh
Zero-point correction 0.274017 Eh
Thermal correction to Energy 0.290730 Eh
Thermal correction to Enthalpy 0.291674 Eh
Thermal correction to Gibbs Free Energy 0.226559 Eh
Sum of electronic and zero-point Energies -1001.910126 Eh
Sum of electronic and thermal Energies -1001.893413 Eh
Sum of electronic and thermal Enthalpies -1001.892468 Eh
Sum of electronic and thermal Free Energies -1001.957584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -1.8532 -2.0819 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5020 -77.3790 -92.2993 -7.3047 0.3450 1.2229

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