GENERAL INFO

Title: 000230763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClNO
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: -1403.29396299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5459 -0.0940 2.5980 6.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1132 -141.6034 -154.4974 0.6314 12.0566 -9.8919

JOB |

Energies

Energy Value Units
SCF Done: -1403.29400490 Eh
Zero-point correction 0.397358 Eh
Thermal correction to Energy 0.419676 Eh
Thermal correction to Enthalpy 0.420620 Eh
Thermal correction to Gibbs Free Energy 0.342465 Eh
Sum of electronic and zero-point Energies -1402.896647 Eh
Sum of electronic and thermal Energies -1402.874329 Eh
Sum of electronic and thermal Enthalpies -1402.873385 Eh
Sum of electronic and thermal Free Energies -1402.951540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5316 0.8852 -2.4761 6.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8772 -136.8726 -159.2613 3.8448 -11.9843 -3.6181

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