GENERAL INFO

Title: 000134411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 2 N 2 O 2
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: -1763.59871865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9748 7.5453 -1.1107 8.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7206 -139.8509 -159.9455 -5.3531 -2.5004 -0.1366

JOB |

Energies

Energy Value Units
SCF Done: -1763.59869399 Eh
Zero-point correction 0.349666 Eh
Thermal correction to Energy 0.373485 Eh
Thermal correction to Enthalpy 0.374429 Eh
Thermal correction to Gibbs Free Energy 0.292202 Eh
Sum of electronic and zero-point Energies -1763.249028 Eh
Sum of electronic and thermal Energies -1763.225209 Eh
Sum of electronic and thermal Enthalpies -1763.224265 Eh
Sum of electronic and thermal Free Energies -1763.306492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5612 2.8221 -1.3661 8.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8789 -125.3335 -150.6626 1.2335 -2.4527 -17.8732

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