GENERAL INFO

Title: 000011631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 F 1 O 1
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: -948.865683698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 5.4703 0.7554 5.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6224 -79.5024 -73.0726 0.5147 -0.0007 -1.4575

JOB |

Energies

Energy Value Units
SCF Done: -948.865678954 Eh
Zero-point correction 0.229750 Eh
Thermal correction to Energy 0.243887 Eh
Thermal correction to Enthalpy 0.244832 Eh
Thermal correction to Gibbs Free Energy 0.184565 Eh
Sum of electronic and zero-point Energies -948.635929 Eh
Sum of electronic and thermal Energies -948.621791 Eh
Sum of electronic and thermal Enthalpies -948.620847 Eh
Sum of electronic and thermal Free Energies -948.681114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 -5.4935 0.2978 5.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2017 -78.2411 -72.8563 -1.7519 0.1820 0.6722

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