GENERAL INFO

Title: 000176946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 5
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: -1815.94847128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4964 -2.3687 -3.0529 7.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2844 -144.1605 -121.4024 -1.1574 -2.6533 8.3865

JOB |

Energies

Energy Value Units
SCF Done: -1815.94843936 Eh
Zero-point correction 0.259886 Eh
Thermal correction to Energy 0.281213 Eh
Thermal correction to Enthalpy 0.282157 Eh
Thermal correction to Gibbs Free Energy 0.206558 Eh
Sum of electronic and zero-point Energies -1815.688553 Eh
Sum of electronic and thermal Energies -1815.667226 Eh
Sum of electronic and thermal Enthalpies -1815.666282 Eh
Sum of electronic and thermal Free Energies -1815.741882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6012 -2.9808 -2.1606 7.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6095 -141.1435 -124.8887 -2.7295 -5.7020 11.7711

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