GENERAL INFO

Title: 000053092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 1 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: -1533.18964188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0193 -1.4042 -2.5848 4.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2033 -166.0287 -174.8856 6.6770 8.2256 -6.7540

JOB |

Energies

Energy Value Units
SCF Done: -1533.18958163 Eh
Zero-point correction 0.466445 Eh
Thermal correction to Energy 0.493486 Eh
Thermal correction to Enthalpy 0.494430 Eh
Thermal correction to Gibbs Free Energy 0.406243 Eh
Sum of electronic and zero-point Energies -1532.723136 Eh
Sum of electronic and thermal Energies -1532.696096 Eh
Sum of electronic and thermal Enthalpies -1532.695151 Eh
Sum of electronic and thermal Free Energies -1532.783338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4656 0.7407 -2.2819 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4911 -163.2343 -172.8510 6.6566 -11.0645 3.4322

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