GENERAL INFO

Title: 000135674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 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: -1394.95203116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4069 -0.9635 -2.2540 5.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9353 -133.3297 -149.2462 -18.1809 7.6057 1.0292

JOB |

Energies

Energy Value Units
SCF Done: -1394.95199196 Eh
Zero-point correction 0.322594 Eh
Thermal correction to Energy 0.343495 Eh
Thermal correction to Enthalpy 0.344439 Eh
Thermal correction to Gibbs Free Energy 0.270171 Eh
Sum of electronic and zero-point Energies -1394.629398 Eh
Sum of electronic and thermal Energies -1394.608497 Eh
Sum of electronic and thermal Enthalpies -1394.607553 Eh
Sum of electronic and thermal Free Energies -1394.681821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6074 0.6233 1.8492 5.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2469 -132.3450 -146.9702 20.9663 -2.9719 3.4342

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