GENERAL INFO

Title: 000051346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 O 3
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: -1538.76026360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7146 -1.8628 -0.6085 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8606 -170.7343 -157.2847 -28.4024 7.8183 5.7060

JOB |

Energies

Energy Value Units
SCF Done: -1538.76029203 Eh
Zero-point correction 0.434390 Eh
Thermal correction to Energy 0.461212 Eh
Thermal correction to Enthalpy 0.462156 Eh
Thermal correction to Gibbs Free Energy 0.373256 Eh
Sum of electronic and zero-point Energies -1538.325902 Eh
Sum of electronic and thermal Energies -1538.299080 Eh
Sum of electronic and thermal Enthalpies -1538.298136 Eh
Sum of electronic and thermal Free Energies -1538.387036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7796 1.3865 -1.3004 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6724 -171.6001 -156.3002 -28.6858 7.2064 4.5930

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