GENERAL INFO

Title: 000235060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137760
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: -1818.16629131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.4524 -0.5396 0.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5144 -143.6848 -136.3451 19.7459 -1.6811 0.2076

JOB |

Energies

Energy Value Units
SCF Done: -1818.16630409 Eh
Zero-point correction 0.290157 Eh
Thermal correction to Energy 0.312442 Eh
Thermal correction to Enthalpy 0.313386 Eh
Thermal correction to Gibbs Free Energy 0.234954 Eh
Sum of electronic and zero-point Energies -1817.876147 Eh
Sum of electronic and thermal Energies -1817.853862 Eh
Sum of electronic and thermal Enthalpies -1817.852918 Eh
Sum of electronic and thermal Free Energies -1817.931351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 0.2718 0.6489 0.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2270 -136.4058 -137.9511 -14.5032 -7.9473 -3.1222

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