GENERAL INFO

Title: 000198045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120570
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: -1380.29553852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2202 -5.0024 1.7724 5.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7814 -130.9762 -137.3865 -4.4139 6.9680 -6.0541

JOB |

Energies

Energy Value Units
SCF Done: -1380.29546192 Eh
Zero-point correction 0.371642 Eh
Thermal correction to Energy 0.393091 Eh
Thermal correction to Enthalpy 0.394035 Eh
Thermal correction to Gibbs Free Energy 0.318220 Eh
Sum of electronic and zero-point Energies -1379.923820 Eh
Sum of electronic and thermal Energies -1379.902371 Eh
Sum of electronic and thermal Enthalpies -1379.901427 Eh
Sum of electronic and thermal Free Energies -1379.977242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 5.2277 0.9000 5.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3409 -128.2691 -140.6185 7.4376 -4.2210 -1.5922

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