GENERAL INFO

Title: 000186275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 O 4
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: -1537.81062191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8740 -0.6160 1.6690 3.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8035 -151.8540 -159.0917 -1.5806 -0.0545 10.5018

JOB |

Energies

Energy Value Units
SCF Done: -1537.81057307 Eh
Zero-point correction 0.430774 Eh
Thermal correction to Energy 0.456570 Eh
Thermal correction to Enthalpy 0.457514 Eh
Thermal correction to Gibbs Free Energy 0.375863 Eh
Sum of electronic and zero-point Energies -1537.379799 Eh
Sum of electronic and thermal Energies -1537.354003 Eh
Sum of electronic and thermal Enthalpies -1537.353059 Eh
Sum of electronic and thermal Free Energies -1537.434710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8871 0.4790 1.6910 3.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0417 -150.7627 -160.0926 -0.9234 -0.0393 -9.9665

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