GENERAL INFO

Title: 000113147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108979
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: -1315.94272693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2409 2.2044 -2.0188 2.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4151 -136.4963 -147.1352 -9.4018 14.1148 -3.3792

JOB |

Energies

Energy Value Units
SCF Done: -1315.94264021 Eh
Zero-point correction 0.481601 Eh
Thermal correction to Energy 0.507235 Eh
Thermal correction to Enthalpy 0.508179 Eh
Thermal correction to Gibbs Free Energy 0.425197 Eh
Sum of electronic and zero-point Energies -1315.461039 Eh
Sum of electronic and thermal Energies -1315.435405 Eh
Sum of electronic and thermal Enthalpies -1315.434461 Eh
Sum of electronic and thermal Free Energies -1315.517443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0756 -2.4758 -1.6896 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6073 -136.9847 -147.9536 -10.8091 -11.9553 1.1716

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