GENERAL INFO

Title: 000190417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 O 9
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: -2332.39582388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5132 -4.2536 -0.7397 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9393 -172.2214 -183.5429 -20.2970 11.7408 7.8266

JOB |

Energies

Energy Value Units
SCF Done: -2332.39575265 Eh
Zero-point correction 0.387391 Eh
Thermal correction to Energy 0.417762 Eh
Thermal correction to Enthalpy 0.418706 Eh
Thermal correction to Gibbs Free Energy 0.323404 Eh
Sum of electronic and zero-point Energies -2332.008362 Eh
Sum of electronic and thermal Energies -2331.977991 Eh
Sum of electronic and thermal Enthalpies -2331.977046 Eh
Sum of electronic and thermal Free Energies -2332.072349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -4.4094 1.8606 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3680 -168.0300 -176.1910 7.2898 -2.7372 -6.8985

Report data Creative Commons License
This HTML file Creative Commons License