GENERAL INFO

Title: 000106139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1903.14302763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1456 0.0232 0.7826 12.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2957 -178.9649 -187.2070 -28.0427 -15.2356 0.3049

JOB |

Energies

Energy Value Units
SCF Done: -1903.14309230 Eh
Zero-point correction 0.388930 Eh
Thermal correction to Energy 0.418920 Eh
Thermal correction to Enthalpy 0.419864 Eh
Thermal correction to Gibbs Free Energy 0.322316 Eh
Sum of electronic and zero-point Energies -1902.754162 Eh
Sum of electronic and thermal Energies -1902.724173 Eh
Sum of electronic and thermal Enthalpies -1902.723229 Eh
Sum of electronic and thermal Free Energies -1902.820776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1582 0.3491 0.4115 12.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.9042 -178.1484 -187.8454 -26.9052 -12.7117 -1.6588

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