GENERAL INFO

Title: 000213284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClN3O8
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: -1960.23943569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2122 -1.2705 -1.0038 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9326 -191.0090 -175.5525 11.1688 -3.4947 -34.7010

JOB |

Energies

Energy Value Units
SCF Done: -1960.23936112 Eh
Zero-point correction 0.376736 Eh
Thermal correction to Energy 0.408055 Eh
Thermal correction to Enthalpy 0.408999 Eh
Thermal correction to Gibbs Free Energy 0.306744 Eh
Sum of electronic and zero-point Energies -1959.862625 Eh
Sum of electronic and thermal Energies -1959.831306 Eh
Sum of electronic and thermal Enthalpies -1959.830362 Eh
Sum of electronic and thermal Free Energies -1959.932617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3453 0.6693 -1.0171 4.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5079 -181.0217 -183.1869 9.2317 -1.4884 35.2778

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