GENERAL INFO

Title: 000102690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1401.10215737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2013 3.5635 -0.6230 4.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3258 -138.1376 -140.2383 -0.3820 12.3982 4.8863

JOB |

Energies

Energy Value Units
SCF Done: -1401.10211066 Eh
Zero-point correction 0.367804 Eh
Thermal correction to Energy 0.388439 Eh
Thermal correction to Enthalpy 0.389383 Eh
Thermal correction to Gibbs Free Energy 0.314495 Eh
Sum of electronic and zero-point Energies -1400.734307 Eh
Sum of electronic and thermal Energies -1400.713672 Eh
Sum of electronic and thermal Enthalpies -1400.712727 Eh
Sum of electronic and thermal Free Energies -1400.787615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3466 3.3803 0.9978 4.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3173 -136.2273 -140.2763 1.7526 11.5158 -5.1807

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