GENERAL INFO

Title: 000042347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1380.31721235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6997 -0.5636 -1.4071 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3118 -152.3480 -138.8981 -1.2625 -1.4280 -3.9300

JOB |

Energies

Energy Value Units
SCF Done: -1380.31722489 Eh
Zero-point correction 0.372328 Eh
Thermal correction to Energy 0.394078 Eh
Thermal correction to Enthalpy 0.395022 Eh
Thermal correction to Gibbs Free Energy 0.319805 Eh
Sum of electronic and zero-point Energies -1379.944897 Eh
Sum of electronic and thermal Energies -1379.923147 Eh
Sum of electronic and thermal Enthalpies -1379.922202 Eh
Sum of electronic and thermal Free Energies -1379.997420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7136 0.4414 1.4432 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5034 -151.7929 -139.6135 2.1619 1.7870 -5.0766

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