GENERAL INFO

Title: 000210801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23ClN2O2
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: -1570.58138413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 -1.0137 0.6174 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9123 -158.1098 -175.7977 -23.4983 -1.6265 4.8131

JOB |

Energies

Energy Value Units
SCF Done: -1570.58139350 Eh
Zero-point correction 0.401206 Eh
Thermal correction to Energy 0.425651 Eh
Thermal correction to Enthalpy 0.426595 Eh
Thermal correction to Gibbs Free Energy 0.344322 Eh
Sum of electronic and zero-point Energies -1570.180187 Eh
Sum of electronic and thermal Energies -1570.155743 Eh
Sum of electronic and thermal Enthalpies -1570.154799 Eh
Sum of electronic and thermal Free Energies -1570.237072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1495 0.8793 0.8329 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4166 -155.3918 -177.0688 -23.5326 -4.6245 0.3637

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