GENERAL INFO

Title: 000005619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1843.04770699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8027 1.4144 -3.2195 6.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7324 -157.2450 -151.3976 10.7663 -0.7330 -0.4408

JOB |

Energies

Energy Value Units
SCF Done: -1843.04754785 Eh
Zero-point correction 0.415982 Eh
Thermal correction to Energy 0.439271 Eh
Thermal correction to Enthalpy 0.440215 Eh
Thermal correction to Gibbs Free Energy 0.361585 Eh
Sum of electronic and zero-point Energies -1842.631566 Eh
Sum of electronic and thermal Energies -1842.608277 Eh
Sum of electronic and thermal Enthalpies -1842.607333 Eh
Sum of electronic and thermal Free Energies -1842.685963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9740 0.4078 3.1901 6.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3673 -153.3868 -151.2130 -5.6037 0.2400 -0.8674

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