GENERAL INFO

Title: 000114971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1387.53716979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6482 2.7199 -0.4617 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9370 -145.8811 -147.7838 -5.2179 -0.4935 2.7974

JOB |

Energies

Energy Value Units
SCF Done: -1387.53711460 Eh
Zero-point correction 0.423584 Eh
Thermal correction to Energy 0.446926 Eh
Thermal correction to Enthalpy 0.447870 Eh
Thermal correction to Gibbs Free Energy 0.370077 Eh
Sum of electronic and zero-point Energies -1387.113531 Eh
Sum of electronic and thermal Energies -1387.090189 Eh
Sum of electronic and thermal Enthalpies -1387.089244 Eh
Sum of electronic and thermal Free Energies -1387.167037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7621 -2.6509 0.4411 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9893 -144.7831 -147.7699 5.1798 0.3835 2.7998

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