GENERAL INFO

Title: 000214045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1574.13369940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5676 0.3153 4.1370 6.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0489 -158.2028 -170.5486 -5.8521 11.2951 -2.9456

JOB |

Energies

Energy Value Units
SCF Done: -1574.13361188 Eh
Zero-point correction 0.468410 Eh
Thermal correction to Energy 0.494728 Eh
Thermal correction to Enthalpy 0.495672 Eh
Thermal correction to Gibbs Free Energy 0.407015 Eh
Sum of electronic and zero-point Energies -1573.665202 Eh
Sum of electronic and thermal Energies -1573.638884 Eh
Sum of electronic and thermal Enthalpies -1573.637940 Eh
Sum of electronic and thermal Free Energies -1573.726597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0812 0.6402 3.2899 6.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4141 -156.5823 -167.7206 -1.2304 2.9773 -2.7690

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