GENERAL INFO

Title: 000087320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1456.43540394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5737 -8.2053 -0.4086 9.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3055 -149.4557 -152.4258 -11.7681 1.8464 0.6242

JOB |

Energies

Energy Value Units
SCF Done: -1456.43536683 Eh
Zero-point correction 0.382985 Eh
Thermal correction to Energy 0.406661 Eh
Thermal correction to Enthalpy 0.407606 Eh
Thermal correction to Gibbs Free Energy 0.327975 Eh
Sum of electronic and zero-point Energies -1456.052382 Eh
Sum of electronic and thermal Energies -1456.028705 Eh
Sum of electronic and thermal Enthalpies -1456.027761 Eh
Sum of electronic and thermal Free Energies -1456.107392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6183 6.3648 -0.0651 9.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4118 -141.7587 -152.5932 -10.4014 -0.8835 -1.4802

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