GENERAL INFO

Title: 000161847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1476.65928420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2254 7.8063 0.1630 8.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6437 -94.3520 -148.8329 -13.5233 1.8176 -9.0832

JOB |

Energies

Energy Value Units
SCF Done: -1476.65930262 Eh
Zero-point correction 0.381953 Eh
Thermal correction to Energy 0.405823 Eh
Thermal correction to Enthalpy 0.406767 Eh
Thermal correction to Gibbs Free Energy 0.326126 Eh
Sum of electronic and zero-point Energies -1476.277350 Eh
Sum of electronic and thermal Energies -1476.253480 Eh
Sum of electronic and thermal Enthalpies -1476.252536 Eh
Sum of electronic and thermal Free Energies -1476.333177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 -7.3232 -1.6729 7.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2799 -98.7957 -145.4849 -16.2193 -0.0521 15.6500

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