GENERAL INFO

Title: 000287147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClN3O4
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: -1507.34842078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7242 5.5535 -1.2141 12.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9149 -131.3878 -140.1872 2.3664 -0.1991 2.1167

JOB |

Energies

Energy Value Units
SCF Done: -1507.34842553 Eh
Zero-point correction 0.341450 Eh
Thermal correction to Energy 0.363779 Eh
Thermal correction to Enthalpy 0.364723 Eh
Thermal correction to Gibbs Free Energy 0.287929 Eh
Sum of electronic and zero-point Energies -1507.006975 Eh
Sum of electronic and thermal Energies -1506.984647 Eh
Sum of electronic and thermal Enthalpies -1506.983702 Eh
Sum of electronic and thermal Free Energies -1507.060497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4109 6.2153 -0.5546 12.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8231 -133.8191 -139.9936 -2.2855 -1.7957 2.5193

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