GENERAL INFO

Title: 000057606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1805.93221310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8493 -0.2680 -0.4158 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9534 -174.7507 -147.2384 5.9239 -2.1187 0.9122

JOB |

Energies

Energy Value Units
SCF Done: -1805.93217130 Eh
Zero-point correction 0.415712 Eh
Thermal correction to Energy 0.439845 Eh
Thermal correction to Enthalpy 0.440790 Eh
Thermal correction to Gibbs Free Energy 0.355300 Eh
Sum of electronic and zero-point Energies -1805.516460 Eh
Sum of electronic and thermal Energies -1805.492326 Eh
Sum of electronic and thermal Enthalpies -1805.491382 Eh
Sum of electronic and thermal Free Energies -1805.576872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8395 0.1706 -0.5174 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7202 -174.3488 -147.3654 5.5121 0.8456 2.2887

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