GENERAL INFO

Title: 000010097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 O 6
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: -1567.89165125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3600 0.0467 3.4871 4.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9805 -146.5768 -146.2341 4.3908 11.2180 -0.7810

JOB |

Energies

Energy Value Units
SCF Done: -1567.89150750 Eh
Zero-point correction 0.307487 Eh
Thermal correction to Energy 0.331435 Eh
Thermal correction to Enthalpy 0.332380 Eh
Thermal correction to Gibbs Free Energy 0.253095 Eh
Sum of electronic and zero-point Energies -1567.584020 Eh
Sum of electronic and thermal Energies -1567.560072 Eh
Sum of electronic and thermal Enthalpies -1567.559128 Eh
Sum of electronic and thermal Free Energies -1567.638412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3745 0.0194 3.4766 4.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7879 -146.7600 -147.5657 -0.4392 -11.2011 1.4091

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