GENERAL INFO

Title: 000247094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151207
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: -1412.87859768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4306 -2.7810 -2.0735 5.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7259 -134.9173 -127.5652 -18.8524 -2.7345 6.5916

JOB |

Energies

Energy Value Units
SCF Done: -1412.87861019 Eh
Zero-point correction 0.294174 Eh
Thermal correction to Energy 0.315741 Eh
Thermal correction to Enthalpy 0.316686 Eh
Thermal correction to Gibbs Free Energy 0.240033 Eh
Sum of electronic and zero-point Energies -1412.584436 Eh
Sum of electronic and thermal Energies -1412.562869 Eh
Sum of electronic and thermal Enthalpies -1412.561925 Eh
Sum of electronic and thermal Free Energies -1412.638577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4259 3.1153 -1.5415 5.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6334 -132.4596 -128.8285 -20.1242 2.2578 -5.1525

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