GENERAL INFO

Title: 000026838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 1 N 4 O 6
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: -1979.34032361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4149 1.6423 1.0082 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9832 -195.7550 -205.8407 1.3856 -7.9616 -15.7259

JOB |

Energies

Energy Value Units
SCF Done: -1979.34029987 Eh
Zero-point correction 0.403955 Eh
Thermal correction to Energy 0.434798 Eh
Thermal correction to Enthalpy 0.435742 Eh
Thermal correction to Gibbs Free Energy 0.340118 Eh
Sum of electronic and zero-point Energies -1978.936345 Eh
Sum of electronic and thermal Energies -1978.905502 Eh
Sum of electronic and thermal Enthalpies -1978.904557 Eh
Sum of electronic and thermal Free Energies -1979.000182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0909 1.2098 -2.2384 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6268 -184.3157 -217.8694 -6.2436 -0.5855 4.1316

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