GENERAL INFO

Title: 000210018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 O 1
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: -1403.30148139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 -4.1933 0.3636 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0961 -154.8843 -147.4643 -2.7831 -3.4209 3.7387

JOB |

Energies

Energy Value Units
SCF Done: -1403.30155712 Eh
Zero-point correction 0.397524 Eh
Thermal correction to Energy 0.419360 Eh
Thermal correction to Enthalpy 0.420304 Eh
Thermal correction to Gibbs Free Energy 0.346203 Eh
Sum of electronic and zero-point Energies -1402.904033 Eh
Sum of electronic and thermal Energies -1402.882197 Eh
Sum of electronic and thermal Enthalpies -1402.881253 Eh
Sum of electronic and thermal Free Energies -1402.955354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5121 3.9496 0.2492 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6912 -148.1659 -147.3362 -5.9578 1.4875 -4.5454

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