GENERAL INFO

Title: 000135658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68819
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: -1394.95227845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9595 3.3749 2.9342 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2979 -131.8000 -147.6589 2.1878 5.3393 3.3417

JOB |

Energies

Energy Value Units
SCF Done: -1394.95226860 Eh
Zero-point correction 0.322637 Eh
Thermal correction to Energy 0.343566 Eh
Thermal correction to Enthalpy 0.344510 Eh
Thermal correction to Gibbs Free Energy 0.270350 Eh
Sum of electronic and zero-point Energies -1394.629631 Eh
Sum of electronic and thermal Energies -1394.608703 Eh
Sum of electronic and thermal Enthalpies -1394.607758 Eh
Sum of electronic and thermal Free Energies -1394.681919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8755 5.0736 1.2913 5.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2093 -129.0414 -147.3052 3.0840 4.5672 -2.9909

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