GENERAL INFO

Title: 000283608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22Cl2N2O
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: -1688.45266619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5010 -0.0314 4.0898 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7830 -147.1025 -137.2989 0.1942 -20.1075 -0.4407

JOB |

Energies

Energy Value Units
SCF Done: -1688.45265522 Eh
Zero-point correction 0.346009 Eh
Thermal correction to Energy 0.368810 Eh
Thermal correction to Enthalpy 0.369754 Eh
Thermal correction to Gibbs Free Energy 0.287213 Eh
Sum of electronic and zero-point Energies -1688.106646 Eh
Sum of electronic and thermal Energies -1688.083845 Eh
Sum of electronic and thermal Enthalpies -1688.082901 Eh
Sum of electronic and thermal Free Energies -1688.165443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5338 -0.0765 4.0770 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8148 -147.1149 -137.9102 -0.3912 22.2307 0.1055

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