GENERAL INFO

Title: 000276061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClN3O4
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: -1506.13999421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0541 -3.5101 -1.6236 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8561 -141.9043 -138.1955 0.0417 -0.7026 5.4271

JOB |

Energies

Energy Value Units
SCF Done: -1506.13993564 Eh
Zero-point correction 0.312865 Eh
Thermal correction to Energy 0.337060 Eh
Thermal correction to Enthalpy 0.338004 Eh
Thermal correction to Gibbs Free Energy 0.255064 Eh
Sum of electronic and zero-point Energies -1505.827071 Eh
Sum of electronic and thermal Energies -1505.802875 Eh
Sum of electronic and thermal Enthalpies -1505.801931 Eh
Sum of electronic and thermal Free Energies -1505.884871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6709 3.2960 -1.0866 4.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8784 -139.4753 -139.7586 3.6566 -0.8133 -5.8461

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