GENERAL INFO

Title: 000285490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClN2O2
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: -1536.12247378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8226 -7.2752 2.2923 9.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9046 -168.6921 -164.2376 -49.5408 16.1620 2.2279

JOB |

Energies

Energy Value Units
SCF Done: -1536.12249001 Eh
Zero-point correction 0.459811 Eh
Thermal correction to Energy 0.487975 Eh
Thermal correction to Enthalpy 0.488919 Eh
Thermal correction to Gibbs Free Energy 0.395891 Eh
Sum of electronic and zero-point Energies -1535.662679 Eh
Sum of electronic and thermal Energies -1535.634515 Eh
Sum of electronic and thermal Enthalpies -1535.633571 Eh
Sum of electronic and thermal Free Energies -1535.726599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9265 7.5467 0.1182 9.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5055 -165.7834 -163.3642 52.6439 0.6892 -0.1167

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