GENERAL INFO

Title: 000046018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1881.71408799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2074 6.3386 2.2056 14.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0206 -126.2065 -157.1857 -26.4494 -0.9241 17.6770

JOB |

Energies

Energy Value Units
SCF Done: -1881.71394934 Eh
Zero-point correction 0.446089 Eh
Thermal correction to Energy 0.473441 Eh
Thermal correction to Enthalpy 0.474385 Eh
Thermal correction to Gibbs Free Energy 0.385463 Eh
Sum of electronic and zero-point Energies -1881.267860 Eh
Sum of electronic and thermal Energies -1881.240508 Eh
Sum of electronic and thermal Enthalpies -1881.239564 Eh
Sum of electronic and thermal Free Energies -1881.328487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2764 -6.2343 -2.9058 16.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3388 -131.0035 -151.3323 29.9720 4.8671 21.2262

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