GENERAL INFO

Title: 000288337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21ClN8O5
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: -2046.92279369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0028 1.0496 -3.7911 4.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4208 -165.2158 -214.0175 -1.8039 30.5307 -9.0820

JOB |

Energies

Energy Value Units
SCF Done: -2046.92269591 Eh
Zero-point correction 0.409676 Eh
Thermal correction to Energy 0.442343 Eh
Thermal correction to Enthalpy 0.443287 Eh
Thermal correction to Gibbs Free Energy 0.338398 Eh
Sum of electronic and zero-point Energies -2046.513020 Eh
Sum of electronic and thermal Energies -2046.480353 Eh
Sum of electronic and thermal Enthalpies -2046.479409 Eh
Sum of electronic and thermal Free Energies -2046.584298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 -1.6152 -3.6617 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6518 -164.1004 -218.6940 -7.9817 -28.7565 0.4476

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