GENERAL INFO

Title: 000266711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O4
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: -1834.23038228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4729 -0.4709 -2.0800 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1987 -135.3985 -137.7267 0.3328 -0.2142 5.6537

JOB |

Energies

Energy Value Units
SCF Done: -1834.23036046 Eh
Zero-point correction 0.279315 Eh
Thermal correction to Energy 0.302042 Eh
Thermal correction to Enthalpy 0.302986 Eh
Thermal correction to Gibbs Free Energy 0.222255 Eh
Sum of electronic and zero-point Energies -1833.951045 Eh
Sum of electronic and thermal Energies -1833.928318 Eh
Sum of electronic and thermal Enthalpies -1833.927374 Eh
Sum of electronic and thermal Free Energies -1834.008106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6262 -0.4809 2.0367 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0243 -122.6822 -138.9132 2.3985 -6.1016 1.8640

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