GENERAL INFO

Title: 000215716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2O3
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: -1648.09847810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8489 1.6772 -0.9399 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4910 -176.4237 -166.0422 -12.4482 -14.8797 -3.9816

JOB |

Energies

Energy Value Units
SCF Done: -1648.09840829 Eh
Zero-point correction 0.448587 Eh
Thermal correction to Energy 0.475211 Eh
Thermal correction to Enthalpy 0.476155 Eh
Thermal correction to Gibbs Free Energy 0.388648 Eh
Sum of electronic and zero-point Energies -1647.649821 Eh
Sum of electronic and thermal Energies -1647.623197 Eh
Sum of electronic and thermal Enthalpies -1647.622253 Eh
Sum of electronic and thermal Free Energies -1647.709760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7935 -1.8727 0.7075 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2150 -174.5802 -166.6548 8.8779 15.9750 -3.9120

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