GENERAL INFO

Title: 000188705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 1 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: -2040.14277961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4501 -0.7241 0.0201 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9049 -182.3422 -202.5004 21.0551 4.5297 1.5802

JOB |

Energies

Energy Value Units
SCF Done: -2040.14270570 Eh
Zero-point correction 0.388843 Eh
Thermal correction to Energy 0.419348 Eh
Thermal correction to Enthalpy 0.420292 Eh
Thermal correction to Gibbs Free Energy 0.322038 Eh
Sum of electronic and zero-point Energies -2039.753863 Eh
Sum of electronic and thermal Energies -2039.723358 Eh
Sum of electronic and thermal Enthalpies -2039.722414 Eh
Sum of electronic and thermal Free Energies -2039.820667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3818 -0.2266 1.1014 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2072 -197.9184 -187.8144 13.5071 16.7560 7.6140

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