GENERAL INFO

Title: 000090760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 4 O 7
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: -1938.97811689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5365 2.0703 1.2196 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0727 -213.5012 -166.6779 -29.8657 7.5425 9.2162

JOB |

Energies

Energy Value Units
SCF Done: -1938.97797318 Eh
Zero-point correction 0.361365 Eh
Thermal correction to Energy 0.393108 Eh
Thermal correction to Enthalpy 0.394052 Eh
Thermal correction to Gibbs Free Energy 0.294218 Eh
Sum of electronic and zero-point Energies -1938.616609 Eh
Sum of electronic and thermal Energies -1938.584865 Eh
Sum of electronic and thermal Enthalpies -1938.583921 Eh
Sum of electronic and thermal Free Energies -1938.683755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 -2.2321 0.9894 2.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7721 -209.2190 -174.8619 -24.5474 -20.9510 -17.6973

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