GENERAL INFO

Title: 000068894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 3
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: -1530.35059426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7064 -2.8726 0.0682 7.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3228 -159.3160 -151.6851 19.6266 -5.8999 -14.8197

JOB |

Energies

Energy Value Units
SCF Done: -1530.35049416 Eh
Zero-point correction 0.360949 Eh
Thermal correction to Energy 0.386641 Eh
Thermal correction to Enthalpy 0.387585 Eh
Thermal correction to Gibbs Free Energy 0.300910 Eh
Sum of electronic and zero-point Energies -1529.989545 Eh
Sum of electronic and thermal Energies -1529.963853 Eh
Sum of electronic and thermal Enthalpies -1529.962909 Eh
Sum of electronic and thermal Free Energies -1530.049584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0993 1.6724 0.1600 7.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3448 -147.8077 -157.2375 21.0512 0.2799 13.6778

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