GENERAL INFO

Title: 000066986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 Cl 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: -1084.04159852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9118 -1.1006 -0.0224 4.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7016 -112.7852 -105.9295 7.5149 0.2067 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -1084.04159645 Eh
Zero-point correction 0.381377 Eh
Thermal correction to Energy 0.402647 Eh
Thermal correction to Enthalpy 0.403591 Eh
Thermal correction to Gibbs Free Energy 0.326980 Eh
Sum of electronic and zero-point Energies -1083.660219 Eh
Sum of electronic and thermal Energies -1083.638949 Eh
Sum of electronic and thermal Enthalpies -1083.638005 Eh
Sum of electronic and thermal Free Energies -1083.714617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8886 -1.1801 0.0076 4.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1228 -113.3127 -105.9285 -8.3422 0.0525 0.0027

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