GENERAL INFO

Title: 000043549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 1 N 3 O 4
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: -1393.21231420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4831 2.6100 2.4298 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8732 -138.5942 -123.3882 -7.8516 -8.5168 -1.6156

JOB |

Energies

Energy Value Units
SCF Done: -1393.21229501 Eh
Zero-point correction 0.321799 Eh
Thermal correction to Energy 0.342954 Eh
Thermal correction to Enthalpy 0.343898 Eh
Thermal correction to Gibbs Free Energy 0.266554 Eh
Sum of electronic and zero-point Energies -1392.890496 Eh
Sum of electronic and thermal Energies -1392.869341 Eh
Sum of electronic and thermal Enthalpies -1392.868397 Eh
Sum of electronic and thermal Free Energies -1392.945741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5373 -2.5383 2.4275 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8694 -138.5431 -123.6470 -8.8575 9.8643 1.9561

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