GENERAL INFO

Title: 000222638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27ClO3
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: -1462.61782230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5954 0.9905 -2.7151 3.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2187 -159.9497 -147.5684 6.9871 -1.0191 -0.0881

JOB |

Energies

Energy Value Units
SCF Done: -1462.61779388 Eh
Zero-point correction 0.426580 Eh
Thermal correction to Energy 0.451112 Eh
Thermal correction to Enthalpy 0.452056 Eh
Thermal correction to Gibbs Free Energy 0.369271 Eh
Sum of electronic and zero-point Energies -1462.191214 Eh
Sum of electronic and thermal Energies -1462.166682 Eh
Sum of electronic and thermal Enthalpies -1462.165738 Eh
Sum of electronic and thermal Free Energies -1462.248523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5923 -2.2884 -1.7714 3.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7904 -154.0528 -151.7202 7.2247 -3.3398 5.5456

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