GENERAL INFO

Title: 000275463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2O4
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: -1412.83596085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7407 2.6523 -1.7907 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2717 -139.0520 -133.6285 -11.0638 2.5627 -5.0388

JOB |

Energies

Energy Value Units
SCF Done: -1412.83605983 Eh
Zero-point correction 0.294473 Eh
Thermal correction to Energy 0.314906 Eh
Thermal correction to Enthalpy 0.315850 Eh
Thermal correction to Gibbs Free Energy 0.245690 Eh
Sum of electronic and zero-point Energies -1412.541587 Eh
Sum of electronic and thermal Energies -1412.521154 Eh
Sum of electronic and thermal Enthalpies -1412.520210 Eh
Sum of electronic and thermal Free Energies -1412.590370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8203 -2.9701 1.0652 3.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2509 -136.0026 -135.8655 12.3181 0.0598 -5.7392

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