GENERAL INFO

Title: 000016344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1923.69072511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6055 1.2405 -2.2783 2.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3592 -169.7401 -174.8196 24.8771 0.1851 -1.5602

JOB |

Energies

Energy Value Units
SCF Done: -1923.69068732 Eh
Zero-point correction 0.498580 Eh
Thermal correction to Energy 0.526293 Eh
Thermal correction to Enthalpy 0.527237 Eh
Thermal correction to Gibbs Free Energy 0.433881 Eh
Sum of electronic and zero-point Energies -1923.192107 Eh
Sum of electronic and thermal Energies -1923.164394 Eh
Sum of electronic and thermal Enthalpies -1923.163450 Eh
Sum of electronic and thermal Free Energies -1923.256806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6061 -1.5042 -2.1135 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5861 -168.0606 -174.4187 24.9770 -2.8510 0.7352

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