GENERAL INFO

Title: 000190024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 O 8
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: -1720.62243894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6824 1.9240 -1.4029 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3774 -152.6665 -169.0631 -9.4575 4.5487 -2.8622

JOB |

Energies

Energy Value Units
SCF Done: -1720.62235128 Eh
Zero-point correction 0.360750 Eh
Thermal correction to Energy 0.386769 Eh
Thermal correction to Enthalpy 0.387713 Eh
Thermal correction to Gibbs Free Energy 0.302862 Eh
Sum of electronic and zero-point Energies -1720.261602 Eh
Sum of electronic and thermal Energies -1720.235582 Eh
Sum of electronic and thermal Enthalpies -1720.234638 Eh
Sum of electronic and thermal Free Energies -1720.319490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5887 2.1706 -1.2828 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9840 -151.8234 -170.3468 -8.9337 2.7886 0.4179

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