GENERAL INFO

Title: 000054107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1376.71406595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0760 -0.6398 -0.0533 0.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5909 -149.5794 -133.7486 -3.1334 -3.4901 0.6692

JOB |

Energies

Energy Value Units
SCF Done: -1376.71412111 Eh
Zero-point correction 0.303891 Eh
Thermal correction to Energy 0.324023 Eh
Thermal correction to Enthalpy 0.324967 Eh
Thermal correction to Gibbs Free Energy 0.253193 Eh
Sum of electronic and zero-point Energies -1376.410230 Eh
Sum of electronic and thermal Energies -1376.390098 Eh
Sum of electronic and thermal Enthalpies -1376.389154 Eh
Sum of electronic and thermal Free Energies -1376.460928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4841 -0.4140 -0.1092 0.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7571 -129.2581 -135.3569 17.5382 1.8866 -4.0149

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