GENERAL INFO

Title: 000214050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2O4
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: -1723.20559622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4968 -1.9286 -0.0842 5.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6728 -178.5380 -179.6017 -18.8627 -8.0541 -1.0431

JOB |

Energies

Energy Value Units
SCF Done: -1723.20558459 Eh
Zero-point correction 0.451139 Eh
Thermal correction to Energy 0.480848 Eh
Thermal correction to Enthalpy 0.481792 Eh
Thermal correction to Gibbs Free Energy 0.385730 Eh
Sum of electronic and zero-point Energies -1722.754445 Eh
Sum of electronic and thermal Energies -1722.724736 Eh
Sum of electronic and thermal Enthalpies -1722.723792 Eh
Sum of electronic and thermal Free Energies -1722.819854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5491 -1.7714 0.1007 5.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6179 -176.6440 -179.6286 17.4400 -8.9996 0.9654

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