GENERAL INFO

Title: 000060763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 Cl 1 N 2 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: -1457.65384414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 -6.8463 -0.9668 6.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0531 -154.5132 -149.5649 -18.8983 -3.6586 -2.3191

JOB |

Energies

Energy Value Units
SCF Done: -1457.65378470 Eh
Zero-point correction 0.407339 Eh
Thermal correction to Energy 0.429241 Eh
Thermal correction to Enthalpy 0.430185 Eh
Thermal correction to Gibbs Free Energy 0.356644 Eh
Sum of electronic and zero-point Energies -1457.246446 Eh
Sum of electronic and thermal Energies -1457.224543 Eh
Sum of electronic and thermal Enthalpies -1457.223599 Eh
Sum of electronic and thermal Free Energies -1457.297140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7449 6.8777 -0.0955 6.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8360 -150.9422 -148.9751 19.6650 0.9201 -0.9938

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