GENERAL INFO

Title: 000129066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1883.24280173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.9138 0.0019 3.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5695 -174.2087 -162.5219 -0.0143 8.2114 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1883.24280225 Eh
Zero-point correction 0.450288 Eh
Thermal correction to Energy 0.476279 Eh
Thermal correction to Enthalpy 0.477223 Eh
Thermal correction to Gibbs Free Energy 0.384778 Eh
Sum of electronic and zero-point Energies -1882.792514 Eh
Sum of electronic and thermal Energies -1882.766524 Eh
Sum of electronic and thermal Enthalpies -1882.765579 Eh
Sum of electronic and thermal Free Energies -1882.858024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.9137 0.0001 3.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7720 -172.7665 -162.3188 -0.0112 -7.4704 -0.0045

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