GENERAL INFO

Title: 000128673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 5 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1614.99380962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4006 -4.2692 2.0569 6.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8868 -94.2775 -132.2470 -1.5323 -15.4071 -16.4438

JOB |

Energies

Energy Value Units
SCF Done: -1614.99383016 Eh
Zero-point correction 0.335207 Eh
Thermal correction to Energy 0.358439 Eh
Thermal correction to Enthalpy 0.359383 Eh
Thermal correction to Gibbs Free Energy 0.281996 Eh
Sum of electronic and zero-point Energies -1614.658624 Eh
Sum of electronic and thermal Energies -1614.635391 Eh
Sum of electronic and thermal Enthalpies -1614.634447 Eh
Sum of electronic and thermal Free Energies -1614.711835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2887 1.9636 -1.3845 7.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3271 -108.5407 -135.9863 -23.0475 19.3154 1.1037

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