GENERAL INFO

Title: 000003512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1953
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: -1567.88781778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5848 0.8696 -1.1201 7.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0220 -141.2514 -130.9777 9.9449 -14.6181 2.9000

JOB |

Energies

Energy Value Units
SCF Done: -1567.88772687 Eh
Zero-point correction 0.307586 Eh
Thermal correction to Energy 0.331483 Eh
Thermal correction to Enthalpy 0.332427 Eh
Thermal correction to Gibbs Free Energy 0.253768 Eh
Sum of electronic and zero-point Energies -1567.580141 Eh
Sum of electronic and thermal Energies -1567.556244 Eh
Sum of electronic and thermal Enthalpies -1567.555300 Eh
Sum of electronic and thermal Free Energies -1567.633959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6068 -0.7375 1.0692 7.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4288 -140.9228 -130.5784 -12.1414 12.6545 0.4388

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