GENERAL INFO

Title: 000200533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 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: -1341.99383024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7775 -1.4415 1.5315 2.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0471 -136.4638 -136.7380 -3.0723 7.4872 1.9720

JOB |

Energies

Energy Value Units
SCF Done: -1341.99382957 Eh
Zero-point correction 0.352678 Eh
Thermal correction to Energy 0.372730 Eh
Thermal correction to Enthalpy 0.373674 Eh
Thermal correction to Gibbs Free Energy 0.300965 Eh
Sum of electronic and zero-point Energies -1341.641152 Eh
Sum of electronic and thermal Energies -1341.621100 Eh
Sum of electronic and thermal Enthalpies -1341.620155 Eh
Sum of electronic and thermal Free Energies -1341.692864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7200 -1.8322 1.0732 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8347 -136.5521 -135.5672 7.8335 -1.2164 1.4574

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