GENERAL INFO

Title: 000256639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClNO2
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: -1477.29707680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6710 -0.0687 -2.6286 2.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2789 -153.6238 -149.2174 -2.7961 -16.1248 6.6802

JOB |

Energies

Energy Value Units
SCF Done: -1477.29712436 Eh
Zero-point correction 0.376713 Eh
Thermal correction to Energy 0.400469 Eh
Thermal correction to Enthalpy 0.401413 Eh
Thermal correction to Gibbs Free Energy 0.319917 Eh
Sum of electronic and zero-point Energies -1476.920411 Eh
Sum of electronic and thermal Energies -1476.896656 Eh
Sum of electronic and thermal Enthalpies -1476.895711 Eh
Sum of electronic and thermal Free Energies -1476.977207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 0.2802 -2.5586 2.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0615 -152.6702 -147.4506 -3.5622 14.5147 -6.9455

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