GENERAL INFO

Title: 000097703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 8 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: -2046.91931963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7590 -1.6391 -8.4482 8.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0758 -179.9465 -207.2173 17.0652 5.5806 -4.1705

JOB |

Energies

Energy Value Units
SCF Done: -2046.91921353 Eh
Zero-point correction 0.409106 Eh
Thermal correction to Energy 0.440944 Eh
Thermal correction to Enthalpy 0.441888 Eh
Thermal correction to Gibbs Free Energy 0.340407 Eh
Sum of electronic and zero-point Energies -2046.510107 Eh
Sum of electronic and thermal Energies -2046.478270 Eh
Sum of electronic and thermal Enthalpies -2046.477326 Eh
Sum of electronic and thermal Free Energies -2046.578807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0174 3.2053 7.6010 8.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5584 -177.6973 -202.5155 -16.3160 -2.6464 -6.3630

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