GENERAL INFO

Title: 000217834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClO6
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: -1567.91886008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2680 -0.0458 -3.9195 4.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0174 -158.1740 -159.2121 -8.6414 6.8857 27.2574

JOB |

Energies

Energy Value Units
SCF Done: -1567.91881995 Eh
Zero-point correction 0.308665 Eh
Thermal correction to Energy 0.331732 Eh
Thermal correction to Enthalpy 0.332676 Eh
Thermal correction to Gibbs Free Energy 0.249578 Eh
Sum of electronic and zero-point Energies -1567.610155 Eh
Sum of electronic and thermal Energies -1567.587088 Eh
Sum of electronic and thermal Enthalpies -1567.586144 Eh
Sum of electronic and thermal Free Energies -1567.669242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5415 -0.3146 -3.2279 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5323 -147.0674 -136.1078 -10.2159 11.9911 6.2797

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