GENERAL INFO

Title: 000124583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 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: -2200.34875007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1742 2.4364 -2.7759 9.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7354 -179.0164 -172.6807 -7.5345 -0.1211 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -2200.34878756 Eh
Zero-point correction 0.398507 Eh
Thermal correction to Energy 0.429675 Eh
Thermal correction to Enthalpy 0.430619 Eh
Thermal correction to Gibbs Free Energy 0.332769 Eh
Sum of electronic and zero-point Energies -2199.950280 Eh
Sum of electronic and thermal Energies -2199.919112 Eh
Sum of electronic and thermal Enthalpies -2199.918168 Eh
Sum of electronic and thermal Free Energies -2200.016019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6016 0.2707 2.3580 9.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1674 -179.1147 -174.8347 -1.2016 -0.6097 -4.2577

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