GENERAL INFO

Title: 000116493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1882.47804417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.2624 -0.0065 4.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8191 -178.6746 -164.1834 0.0317 -21.8623 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1882.47801613 Eh
Zero-point correction 0.455015 Eh
Thermal correction to Energy 0.483525 Eh
Thermal correction to Enthalpy 0.484469 Eh
Thermal correction to Gibbs Free Energy 0.388432 Eh
Sum of electronic and zero-point Energies -1882.023001 Eh
Sum of electronic and thermal Energies -1881.994491 Eh
Sum of electronic and thermal Enthalpies -1881.993547 Eh
Sum of electronic and thermal Free Energies -1882.089584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -4.2627 -0.0020 4.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3731 -174.3896 -161.6308 0.0046 -22.3727 -0.0068

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