GENERAL INFO

Title: 000195083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 1 N 1 O 2
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: -1402.32431079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8012 -2.6502 -0.1514 4.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4494 -139.7594 -143.7280 29.5976 2.1411 -0.0734

JOB |

Energies

Energy Value Units
SCF Done: -1402.32430992 Eh
Zero-point correction 0.392018 Eh
Thermal correction to Energy 0.413341 Eh
Thermal correction to Enthalpy 0.414285 Eh
Thermal correction to Gibbs Free Energy 0.342011 Eh
Sum of electronic and zero-point Energies -1401.932292 Eh
Sum of electronic and thermal Energies -1401.910969 Eh
Sum of electronic and thermal Enthalpies -1401.910025 Eh
Sum of electronic and thermal Free Energies -1401.982299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7671 2.6974 0.1679 4.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9712 -140.5492 -143.6706 -28.7989 -2.5577 0.2998

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