GENERAL INFO

Title: 000103050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1464.81859999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6237 -2.5620 0.1764 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5636 -164.6567 -160.9688 22.7588 -4.3743 -5.9469

JOB |

Energies

Energy Value Units
SCF Done: -1464.81863163 Eh
Zero-point correction 0.454716 Eh
Thermal correction to Energy 0.481792 Eh
Thermal correction to Enthalpy 0.482736 Eh
Thermal correction to Gibbs Free Energy 0.392333 Eh
Sum of electronic and zero-point Energies -1464.363915 Eh
Sum of electronic and thermal Energies -1464.336840 Eh
Sum of electronic and thermal Enthalpies -1464.335896 Eh
Sum of electronic and thermal Free Energies -1464.426299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5769 -2.5766 -0.1096 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0857 -162.7016 -161.2503 -24.1148 -3.7997 6.3021

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