GENERAL INFO

Title: 000130585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 9 O 4
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: -2025.77915755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4680 5.2089 -1.1421 6.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6388 -172.1055 -210.4131 15.1669 -21.2881 -10.5696

JOB |

Energies

Energy Value Units
SCF Done: -2025.77904060 Eh
Zero-point correction 0.399323 Eh
Thermal correction to Energy 0.429732 Eh
Thermal correction to Enthalpy 0.430677 Eh
Thermal correction to Gibbs Free Energy 0.332536 Eh
Sum of electronic and zero-point Energies -2025.379717 Eh
Sum of electronic and thermal Energies -2025.349308 Eh
Sum of electronic and thermal Enthalpies -2025.348364 Eh
Sum of electronic and thermal Free Energies -2025.446504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2061 -5.5031 -0.6543 6.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7623 -172.6855 -211.5952 -23.7061 16.0611 4.5315

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