GENERAL INFO

Title: 000220886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25ClN2O2
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: -1571.78182251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4126 0.8148 2.1834 7.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9226 -135.5656 -172.3483 3.0242 -2.7919 3.4740

JOB |

Energies

Energy Value Units
SCF Done: -1571.78172856 Eh
Zero-point correction 0.420912 Eh
Thermal correction to Energy 0.447380 Eh
Thermal correction to Enthalpy 0.448324 Eh
Thermal correction to Gibbs Free Energy 0.361212 Eh
Sum of electronic and zero-point Energies -1571.360817 Eh
Sum of electronic and thermal Energies -1571.334349 Eh
Sum of electronic and thermal Enthalpies -1571.333405 Eh
Sum of electronic and thermal Free Energies -1571.420516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4245 0.5684 2.2205 7.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2104 -134.8845 -172.8433 -0.5356 -2.9345 -0.1864

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