GENERAL INFO

Title: 000016346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 Cl 2 N 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: -1961.75411197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4536 1.2840 -1.1049 2.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5094 -180.9002 -186.1997 11.7147 0.0689 7.0881

JOB |

Energies

Energy Value Units
SCF Done: -1961.75404873 Eh
Zero-point correction 0.503861 Eh
Thermal correction to Energy 0.534284 Eh
Thermal correction to Enthalpy 0.535229 Eh
Thermal correction to Gibbs Free Energy 0.434988 Eh
Sum of electronic and zero-point Energies -1961.250188 Eh
Sum of electronic and thermal Energies -1961.219764 Eh
Sum of electronic and thermal Enthalpies -1961.218820 Eh
Sum of electronic and thermal Free Energies -1961.319061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6330 -1.3367 0.4118 2.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9748 -191.0629 -178.9458 -5.7334 -5.2087 3.3967

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