GENERAL INFO

Title: 000036132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 N 2 O 1
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: -1303.99270505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5588 -3.5675 2.7948 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8772 -124.0667 -138.5068 -11.9257 -3.8645 -2.6490

JOB |

Energies

Energy Value Units
SCF Done: -1303.99272370 Eh
Zero-point correction 0.344939 Eh
Thermal correction to Energy 0.366081 Eh
Thermal correction to Enthalpy 0.367026 Eh
Thermal correction to Gibbs Free Energy 0.291591 Eh
Sum of electronic and zero-point Energies -1303.647785 Eh
Sum of electronic and thermal Energies -1303.626642 Eh
Sum of electronic and thermal Enthalpies -1303.625698 Eh
Sum of electronic and thermal Free Energies -1303.701132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 3.3858 -2.7865 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1841 -119.2449 -139.0142 9.8452 4.5081 -2.3588

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