GENERAL INFO

Title: 000185336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1573.36788920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3586 1.2857 0.3351 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1555 -144.9868 -158.7291 -10.5757 2.2795 -10.2803

JOB |

Energies

Energy Value Units
SCF Done: -1573.36788597 Eh
Zero-point correction 0.389387 Eh
Thermal correction to Energy 0.414877 Eh
Thermal correction to Enthalpy 0.415821 Eh
Thermal correction to Gibbs Free Energy 0.332057 Eh
Sum of electronic and zero-point Energies -1572.978499 Eh
Sum of electronic and thermal Energies -1572.953009 Eh
Sum of electronic and thermal Enthalpies -1572.952065 Eh
Sum of electronic and thermal Free Energies -1573.035829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2353 -1.5403 0.4533 3.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1810 -142.3444 -159.8554 -8.3365 -0.9994 9.4214

Report data Creative Commons License
This HTML file Creative Commons License