GENERAL INFO

Title: 000029336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 6 O 5
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: -1936.37781201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2783 0.9755 -4.7226 8.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0530 -169.1562 -195.3318 9.9167 22.7030 -0.5616

JOB |

Energies

Energy Value Units
SCF Done: -1936.37781950 Eh
Zero-point correction 0.377693 Eh
Thermal correction to Energy 0.407936 Eh
Thermal correction to Enthalpy 0.408880 Eh
Thermal correction to Gibbs Free Energy 0.309366 Eh
Sum of electronic and zero-point Energies -1936.000126 Eh
Sum of electronic and thermal Energies -1935.969883 Eh
Sum of electronic and thermal Enthalpies -1935.968939 Eh
Sum of electronic and thermal Free Energies -1936.068454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2391 0.6930 -4.8317 8.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1533 -169.4617 -195.0364 10.4258 21.4962 -1.6917

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