GENERAL INFO

Title: 000118571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -1315.95076166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 -2.6819 0.6977 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4417 -140.2317 -144.8842 -23.4915 8.9623 -6.6817

JOB |

Energies

Energy Value Units
SCF Done: -1315.95076829 Eh
Zero-point correction 0.482557 Eh
Thermal correction to Energy 0.509267 Eh
Thermal correction to Enthalpy 0.510211 Eh
Thermal correction to Gibbs Free Energy 0.419953 Eh
Sum of electronic and zero-point Energies -1315.468211 Eh
Sum of electronic and thermal Energies -1315.441501 Eh
Sum of electronic and thermal Enthalpies -1315.440557 Eh
Sum of electronic and thermal Free Energies -1315.530815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6153 -2.6298 -0.8253 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5716 -139.0006 -144.2200 22.3516 9.8254 7.2527

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