GENERAL INFO

Title: 000213439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClNO2
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: -1440.36466538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 3.0197 -1.6588 3.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2811 -149.3605 -143.4914 -6.4872 -3.0397 2.0961

JOB |

Energies

Energy Value Units
SCF Done: -1440.36470044 Eh
Zero-point correction 0.395583 Eh
Thermal correction to Energy 0.417209 Eh
Thermal correction to Enthalpy 0.418153 Eh
Thermal correction to Gibbs Free Energy 0.342631 Eh
Sum of electronic and zero-point Energies -1439.969117 Eh
Sum of electronic and thermal Energies -1439.947491 Eh
Sum of electronic and thermal Enthalpies -1439.946547 Eh
Sum of electronic and thermal Free Energies -1440.022069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4468 -3.1265 0.0129 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4444 -150.6308 -144.4342 -2.0866 4.8406 4.6273

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