GENERAL INFO

Title: 000282594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO3
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: -1435.86087060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9550 -2.7419 1.8985 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1835 -150.2791 -140.3996 -9.5785 -4.4681 -2.5151

JOB |

Energies

Energy Value Units
SCF Done: -1435.86084861 Eh
Zero-point correction 0.321254 Eh
Thermal correction to Energy 0.342058 Eh
Thermal correction to Enthalpy 0.343002 Eh
Thermal correction to Gibbs Free Energy 0.271369 Eh
Sum of electronic and zero-point Energies -1435.539594 Eh
Sum of electronic and thermal Energies -1435.518791 Eh
Sum of electronic and thermal Enthalpies -1435.517847 Eh
Sum of electronic and thermal Free Energies -1435.589479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8302 -3.4366 -0.5363 5.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0741 -144.7030 -143.4683 9.0441 -8.4141 4.9069

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