GENERAL INFO

Title: 000124137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 2 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: -2215.21506917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1426 3.7746 1.0718 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3363 -178.1504 -174.9418 -11.1697 14.8797 -1.7116

JOB |

Energies

Energy Value Units
SCF Done: -2215.21505839 Eh
Zero-point correction 0.367539 Eh
Thermal correction to Energy 0.394971 Eh
Thermal correction to Enthalpy 0.395916 Eh
Thermal correction to Gibbs Free Energy 0.307695 Eh
Sum of electronic and zero-point Energies -2214.847519 Eh
Sum of electronic and thermal Energies -2214.820087 Eh
Sum of electronic and thermal Enthalpies -2214.819143 Eh
Sum of electronic and thermal Free Energies -2214.907363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3339 3.7268 1.0166 4.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6730 -178.1933 -173.5582 1.5922 18.2990 0.6494

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