GENERAL INFO

Title: 000235059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO4
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: -1818.16855376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9117 0.7110 2.6957 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7959 -134.9345 -141.0264 5.8594 -1.6720 1.2374

JOB |

Energies

Energy Value Units
SCF Done: -1818.16849796 Eh
Zero-point correction 0.289959 Eh
Thermal correction to Energy 0.312351 Eh
Thermal correction to Enthalpy 0.313295 Eh
Thermal correction to Gibbs Free Energy 0.234064 Eh
Sum of electronic and zero-point Energies -1817.878539 Eh
Sum of electronic and thermal Energies -1817.856147 Eh
Sum of electronic and thermal Enthalpies -1817.855203 Eh
Sum of electronic and thermal Free Energies -1817.934434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 2.7586 0.8760 3.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8780 -140.4186 -137.8352 0.3747 -5.7401 -3.5088

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