GENERAL INFO

Title: 000186453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110430
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: -1537.81138130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 -2.6127 -1.5604 3.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1768 -161.7550 -160.7025 2.6997 -9.2484 -3.5572

JOB |

Energies

Energy Value Units
SCF Done: -1537.81143066 Eh
Zero-point correction 0.431312 Eh
Thermal correction to Energy 0.457050 Eh
Thermal correction to Enthalpy 0.457994 Eh
Thermal correction to Gibbs Free Energy 0.376722 Eh
Sum of electronic and zero-point Energies -1537.380119 Eh
Sum of electronic and thermal Energies -1537.354381 Eh
Sum of electronic and thermal Enthalpies -1537.353437 Eh
Sum of electronic and thermal Free Energies -1537.434709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5021 -2.6532 -1.3831 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3046 -161.7796 -160.5230 2.1591 -9.2933 -2.8861

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