GENERAL INFO

Title: 000222768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl2NO5
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: -1895.65837544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5316 5.3847 0.9769 6.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0159 -147.1259 -153.3466 3.6522 1.0781 -6.2214

JOB |

Energies

Energy Value Units
SCF Done: -1895.65825423 Eh
Zero-point correction 0.340119 Eh
Thermal correction to Energy 0.363339 Eh
Thermal correction to Enthalpy 0.364284 Eh
Thermal correction to Gibbs Free Energy 0.286007 Eh
Sum of electronic and zero-point Energies -1895.318135 Eh
Sum of electronic and thermal Energies -1895.294915 Eh
Sum of electronic and thermal Enthalpies -1895.293971 Eh
Sum of electronic and thermal Free Energies -1895.372247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6267 -5.7887 0.4583 6.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4013 -148.0130 -151.5288 4.9191 0.0349 6.7441

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