GENERAL INFO

Title: 000068616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43374
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: -1843.04735248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0478 -1.2313 -4.2509 7.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2528 -151.4989 -152.9043 -1.4950 -6.8015 -0.2298

JOB |

Energies

Energy Value Units
SCF Done: -1843.04738735 Eh
Zero-point correction 0.416102 Eh
Thermal correction to Energy 0.440297 Eh
Thermal correction to Enthalpy 0.441241 Eh
Thermal correction to Gibbs Free Energy 0.358968 Eh
Sum of electronic and zero-point Energies -1842.631285 Eh
Sum of electronic and thermal Energies -1842.607090 Eh
Sum of electronic and thermal Enthalpies -1842.606146 Eh
Sum of electronic and thermal Free Energies -1842.688419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1634 2.5047 3.4507 7.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5309 -152.7938 -150.5222 4.6338 2.2246 -0.4554

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