GENERAL INFO

Title: 000029313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 1 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: -1209.42629957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2597 0.8638 -0.9550 1.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5330 -108.2196 -116.4448 5.0519 2.2908 -0.7438

JOB |

Energies

Energy Value Units
SCF Done: -1209.42631246 Eh
Zero-point correction 0.300505 Eh
Thermal correction to Energy 0.318842 Eh
Thermal correction to Enthalpy 0.319786 Eh
Thermal correction to Gibbs Free Energy 0.250352 Eh
Sum of electronic and zero-point Energies -1209.125807 Eh
Sum of electronic and thermal Energies -1209.107471 Eh
Sum of electronic and thermal Enthalpies -1209.106526 Eh
Sum of electronic and thermal Free Energies -1209.175960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 -0.9512 -0.8301 1.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5765 -107.9553 -116.3311 5.2404 -1.1151 -0.0826

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