GENERAL INFO

Title: 000033332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 Cl 2 N 4
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: -1725.06177794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3767 -1.3269 -0.0545 6.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3862 -149.1994 -140.8711 -5.3707 -0.3980 -0.1375

JOB |

Energies

Energy Value Units
SCF Done: -1725.06178022 Eh
Zero-point correction 0.394945 Eh
Thermal correction to Energy 0.419725 Eh
Thermal correction to Enthalpy 0.420669 Eh
Thermal correction to Gibbs Free Energy 0.335023 Eh
Sum of electronic and zero-point Energies -1724.666836 Eh
Sum of electronic and thermal Energies -1724.642055 Eh
Sum of electronic and thermal Enthalpies -1724.641111 Eh
Sum of electronic and thermal Free Energies -1724.726757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3827 -1.2989 0.0179 6.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0596 -149.0287 -140.8672 4.2812 -0.0655 -0.0351

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