GENERAL INFO

Title: 000105340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 N 5 O 7
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: -2110.91152538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4379 -3.1685 -3.7982 8.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8921 -232.8210 -209.3777 -6.1253 5.3532 8.7161

JOB |

Energies

Energy Value Units
SCF Done: -2110.91154885 Eh
Zero-point correction 0.441724 Eh
Thermal correction to Energy 0.477199 Eh
Thermal correction to Enthalpy 0.478143 Eh
Thermal correction to Gibbs Free Energy 0.362499 Eh
Sum of electronic and zero-point Energies -2110.469825 Eh
Sum of electronic and thermal Energies -2110.434350 Eh
Sum of electronic and thermal Enthalpies -2110.433406 Eh
Sum of electronic and thermal Free Energies -2110.549050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8311 3.8074 2.1824 8.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7682 -226.3893 -216.8766 4.3966 -6.1377 13.6430

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