GENERAL INFO

Title: 000026683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1377.90002420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2058 4.0380 -0.0009 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1178 -131.0331 -136.9027 9.2776 -0.4693 1.8764

JOB |

Energies

Energy Value Units
SCF Done: -1377.89996791 Eh
Zero-point correction 0.328706 Eh
Thermal correction to Energy 0.348683 Eh
Thermal correction to Enthalpy 0.349627 Eh
Thermal correction to Gibbs Free Energy 0.276938 Eh
Sum of electronic and zero-point Energies -1377.571262 Eh
Sum of electronic and thermal Energies -1377.551285 Eh
Sum of electronic and thermal Enthalpies -1377.550340 Eh
Sum of electronic and thermal Free Energies -1377.623030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3970 4.0214 0.1350 4.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0131 -131.0172 -136.7929 11.0152 -0.2574 2.0804

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