GENERAL INFO

Title: 000029984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21125
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: -1380.34172652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 0.0975 -0.4143 1.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6965 -130.9178 -140.2450 -8.9217 -2.1400 1.0116

JOB |

Energies

Energy Value Units
SCF Done: -1380.34175518 Eh
Zero-point correction 0.375229 Eh
Thermal correction to Energy 0.395969 Eh
Thermal correction to Enthalpy 0.396913 Eh
Thermal correction to Gibbs Free Energy 0.323058 Eh
Sum of electronic and zero-point Energies -1379.966526 Eh
Sum of electronic and thermal Energies -1379.945786 Eh
Sum of electronic and thermal Enthalpies -1379.944842 Eh
Sum of electronic and thermal Free Energies -1380.018697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4783 0.3324 0.6921 1.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8212 -135.5759 -140.6611 5.0484 0.1764 0.2341

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