GENERAL INFO

Title: 000217835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2O5
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: -1952.15263371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7500 1.3556 0.5362 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9823 -151.2300 -177.8589 5.2334 6.7602 0.7148

JOB |

Energies

Energy Value Units
SCF Done: -1952.15255703 Eh
Zero-point correction 0.296093 Eh
Thermal correction to Energy 0.319238 Eh
Thermal correction to Enthalpy 0.320183 Eh
Thermal correction to Gibbs Free Energy 0.238908 Eh
Sum of electronic and zero-point Energies -1951.856464 Eh
Sum of electronic and thermal Energies -1951.833319 Eh
Sum of electronic and thermal Enthalpies -1951.832375 Eh
Sum of electronic and thermal Free Energies -1951.913649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8621 0.3238 -1.2701 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4724 -156.9525 -154.4589 12.3080 -4.4068 7.9460

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