GENERAL INFO

Title: 000217606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26ClN3O3
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: -1702.22853154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1818 2.7387 0.3332 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6565 -189.8624 -175.8196 -17.2573 -3.2747 1.0788

JOB |

Energies

Energy Value Units
SCF Done: -1702.22848851 Eh
Zero-point correction 0.441953 Eh
Thermal correction to Energy 0.470927 Eh
Thermal correction to Enthalpy 0.471871 Eh
Thermal correction to Gibbs Free Energy 0.376536 Eh
Sum of electronic and zero-point Energies -1701.786536 Eh
Sum of electronic and thermal Energies -1701.757562 Eh
Sum of electronic and thermal Enthalpies -1701.756618 Eh
Sum of electronic and thermal Free Energies -1701.851952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 2.5905 0.4185 3.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6029 -182.9341 -177.3974 19.0700 1.6866 -4.6122

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