GENERAL INFO

Title: 000289745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183144
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: -1570.61811807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -1.4271 0.0361 1.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7918 -128.8693 -170.9760 2.0332 2.3479 -4.4463

JOB |

Energies

Energy Value Units
SCF Done: -1570.61800949 Eh
Zero-point correction 0.402094 Eh
Thermal correction to Energy 0.425655 Eh
Thermal correction to Enthalpy 0.426599 Eh
Thermal correction to Gibbs Free Energy 0.348248 Eh
Sum of electronic and zero-point Energies -1570.215916 Eh
Sum of electronic and thermal Energies -1570.192355 Eh
Sum of electronic and thermal Enthalpies -1570.191411 Eh
Sum of electronic and thermal Free Energies -1570.269761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0029 -1.3806 0.0245 1.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1982 -128.8449 -170.7783 -5.6603 1.0390 4.2664

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