GENERAL INFO

Title: 000273749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClFN2O6
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: -1545.77852606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1657 -1.4719 1.0386 10.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3989 -127.8476 -136.0489 18.3463 -4.5245 4.2701

JOB |

Energies

Energy Value Units
SCF Done: -1545.77846986 Eh
Zero-point correction 0.234877 Eh
Thermal correction to Energy 0.254881 Eh
Thermal correction to Enthalpy 0.255825 Eh
Thermal correction to Gibbs Free Energy 0.182894 Eh
Sum of electronic and zero-point Energies -1545.543592 Eh
Sum of electronic and thermal Energies -1545.523589 Eh
Sum of electronic and thermal Enthalpies -1545.522645 Eh
Sum of electronic and thermal Free Energies -1545.595576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0907 1.9875 -0.9051 10.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1373 -137.0617 -126.2769 9.2920 -16.8730 -0.0853

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