GENERAL INFO

Title: 000170033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 2 N 2 O 1
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: -1611.13326796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2245 0.4656 0.7641 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3446 -117.7467 -128.1875 12.5752 -4.8134 -0.3880

JOB |

Energies

Energy Value Units
SCF Done: -1611.13326986 Eh
Zero-point correction 0.309864 Eh
Thermal correction to Energy 0.329711 Eh
Thermal correction to Enthalpy 0.330655 Eh
Thermal correction to Gibbs Free Energy 0.261601 Eh
Sum of electronic and zero-point Energies -1610.823406 Eh
Sum of electronic and thermal Energies -1610.803559 Eh
Sum of electronic and thermal Enthalpies -1610.802615 Eh
Sum of electronic and thermal Free Energies -1610.871668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3426 0.0375 -0.1437 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6513 -122.5581 -123.3604 -12.7941 -6.5037 3.3228

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