GENERAL INFO

Title: 000128848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67552
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: -2040.14268518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3203 -0.7512 0.4347 5.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2701 -182.5044 -202.8877 20.4927 4.5542 -0.2845

JOB |

Energies

Energy Value Units
SCF Done: -2040.14263418 Eh
Zero-point correction 0.388675 Eh
Thermal correction to Energy 0.418292 Eh
Thermal correction to Enthalpy 0.419237 Eh
Thermal correction to Gibbs Free Energy 0.324651 Eh
Sum of electronic and zero-point Energies -2039.753959 Eh
Sum of electronic and thermal Energies -2039.724342 Eh
Sum of electronic and thermal Enthalpies -2039.723398 Eh
Sum of electronic and thermal Free Energies -2039.817983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2039 -0.5008 1.3157 5.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0437 -197.4593 -188.6042 15.6112 14.5272 7.6016

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