GENERAL INFO

Title: 000143872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 1 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: -923.680096645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2396 -2.1581 0.1638 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8855 -73.1849 -79.8848 6.6017 -2.7416 -1.8144

JOB |

Energies

Energy Value Units
SCF Done: -923.680089009 Eh
Zero-point correction 0.217744 Eh
Thermal correction to Energy 0.231758 Eh
Thermal correction to Enthalpy 0.232702 Eh
Thermal correction to Gibbs Free Energy 0.174152 Eh
Sum of electronic and zero-point Energies -923.462345 Eh
Sum of electronic and thermal Energies -923.448331 Eh
Sum of electronic and thermal Enthalpies -923.447387 Eh
Sum of electronic and thermal Free Energies -923.505937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 -1.0500 -2.0473 3.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8127 -76.2708 -77.6154 5.5950 3.8800 3.4943

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