GENERAL INFO

Title: 000210724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClN2O2
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: -1572.95108780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5035 -1.3055 1.9057 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2612 -167.5279 -161.5122 -9.0871 1.9123 -0.8806

JOB |

Energies

Energy Value Units
SCF Done: -1572.95109524 Eh
Zero-point correction 0.445483 Eh
Thermal correction to Energy 0.471164 Eh
Thermal correction to Enthalpy 0.472108 Eh
Thermal correction to Gibbs Free Energy 0.388086 Eh
Sum of electronic and zero-point Energies -1572.505612 Eh
Sum of electronic and thermal Energies -1572.479931 Eh
Sum of electronic and thermal Enthalpies -1572.478987 Eh
Sum of electronic and thermal Free Energies -1572.563009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6107 -1.3928 1.7496 2.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9928 -162.0766 -165.8289 -1.6677 -8.6667 -3.0200

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