GENERAL INFO

Title: 000031336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20335
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: -1567.88771195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8608 -1.2910 -1.6255 4.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1595 -132.3125 -139.0424 1.5754 2.4610 13.6672

JOB |

Energies

Energy Value Units
SCF Done: -1567.88771387 Eh
Zero-point correction 0.307203 Eh
Thermal correction to Energy 0.331253 Eh
Thermal correction to Enthalpy 0.332197 Eh
Thermal correction to Gibbs Free Energy 0.253339 Eh
Sum of electronic and zero-point Energies -1567.580511 Eh
Sum of electronic and thermal Energies -1567.556461 Eh
Sum of electronic and thermal Enthalpies -1567.555517 Eh
Sum of electronic and thermal Free Energies -1567.634375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 -0.7535 1.7294 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2999 -136.1614 -135.4621 -3.7998 4.3444 -13.6117

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