GENERAL INFO

Title: 000187760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1726.49596209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4125 -0.0397 -2.0852 3.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1559 -145.0790 -139.8428 4.8046 -5.5767 2.1355

JOB |

Energies

Energy Value Units
SCF Done: -1726.49591443 Eh
Zero-point correction 0.352937 Eh
Thermal correction to Energy 0.374484 Eh
Thermal correction to Enthalpy 0.375428 Eh
Thermal correction to Gibbs Free Energy 0.300283 Eh
Sum of electronic and zero-point Energies -1726.142978 Eh
Sum of electronic and thermal Energies -1726.121430 Eh
Sum of electronic and thermal Enthalpies -1726.120486 Eh
Sum of electronic and thermal Free Energies -1726.195632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 0.4764 -2.1014 3.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0458 -144.9139 -139.4153 5.6220 -5.5304 1.1028

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