GENERAL INFO

Title: 000053824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2 O 3
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: -1760.12769471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 0.7843 -7.6108 8.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5363 -149.7889 -136.9459 1.6234 -10.7165 -1.4115

JOB |

Energies

Energy Value Units
SCF Done: -1760.12767878 Eh
Zero-point correction 0.296692 Eh
Thermal correction to Energy 0.318594 Eh
Thermal correction to Enthalpy 0.319538 Eh
Thermal correction to Gibbs Free Energy 0.240237 Eh
Sum of electronic and zero-point Energies -1759.830986 Eh
Sum of electronic and thermal Energies -1759.809085 Eh
Sum of electronic and thermal Enthalpies -1759.808141 Eh
Sum of electronic and thermal Free Energies -1759.887442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9665 -0.4555 -7.4626 8.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8867 -149.5622 -136.4862 2.9129 14.9190 2.7385

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