GENERAL INFO

Title: 000195119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 N 2 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: -1144.10184000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8634 -0.8027 -0.2746 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0093 -91.2750 -92.5117 -12.2992 -4.3663 4.9656

JOB |

Energies

Energy Value Units
SCF Done: -1144.10188698 Eh
Zero-point correction 0.209872 Eh
Thermal correction to Energy 0.226311 Eh
Thermal correction to Enthalpy 0.227255 Eh
Thermal correction to Gibbs Free Energy 0.163100 Eh
Sum of electronic and zero-point Energies -1143.892015 Eh
Sum of electronic and thermal Energies -1143.875576 Eh
Sum of electronic and thermal Enthalpies -1143.874632 Eh
Sum of electronic and thermal Free Energies -1143.938787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8113 -0.9686 -0.2795 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2048 -90.0908 -92.0194 -12.8570 -4.5551 5.1093

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