GENERAL INFO

Title: 000029152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1248.65789594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1764 1.1502 1.1974 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8523 -117.0432 -120.1750 11.0860 1.0230 1.3800

JOB |

Energies

Energy Value Units
SCF Done: -1248.65787262 Eh
Zero-point correction 0.326889 Eh
Thermal correction to Energy 0.346062 Eh
Thermal correction to Enthalpy 0.347006 Eh
Thermal correction to Gibbs Free Energy 0.276478 Eh
Sum of electronic and zero-point Energies -1248.330984 Eh
Sum of electronic and thermal Energies -1248.311810 Eh
Sum of electronic and thermal Enthalpies -1248.310866 Eh
Sum of electronic and thermal Free Energies -1248.381395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3052 1.0436 -0.9130 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6833 -115.4866 -120.2742 -9.1474 -1.0030 -2.1788

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