GENERAL INFO

Title: 000235091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29ClO3
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: -1463.83882564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4986 -0.1783 3.7808 6.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0499 -141.4999 -153.1099 -5.8015 -5.1236 -1.1420

JOB |

Energies

Energy Value Units
SCF Done: -1463.83874814 Eh
Zero-point correction 0.451450 Eh
Thermal correction to Energy 0.474764 Eh
Thermal correction to Enthalpy 0.475708 Eh
Thermal correction to Gibbs Free Energy 0.402390 Eh
Sum of electronic and zero-point Energies -1463.387298 Eh
Sum of electronic and thermal Energies -1463.363984 Eh
Sum of electronic and thermal Enthalpies -1463.363040 Eh
Sum of electronic and thermal Free Energies -1463.436358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5114 -0.1032 -3.7658 6.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5821 -141.7732 -152.4459 6.4407 4.4478 -1.8834

Report data Creative Commons License
This HTML file Creative Commons License