GENERAL INFO

Title: 000145966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1351.55320909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9020 -1.6300 -0.0055 10.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5071 -136.3273 -149.7616 -8.8759 -1.0158 2.7391

JOB |

Energies

Energy Value Units
SCF Done: -1351.55320893 Eh
Zero-point correction 0.439760 Eh
Thermal correction to Energy 0.466364 Eh
Thermal correction to Enthalpy 0.467308 Eh
Thermal correction to Gibbs Free Energy 0.380255 Eh
Sum of electronic and zero-point Energies -1351.113449 Eh
Sum of electronic and thermal Energies -1351.086845 Eh
Sum of electronic and thermal Enthalpies -1351.085901 Eh
Sum of electronic and thermal Free Energies -1351.172954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8469 1.9320 -0.0449 10.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0318 -136.8091 -150.1160 11.0885 1.4856 1.4234

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