GENERAL INFO

Title: 000036271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 2
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: -1359.47852467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 2.3643 1.3896 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5788 -143.3746 -131.8252 -10.8447 4.3281 0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1359.47852219 Eh
Zero-point correction 0.292815 Eh
Thermal correction to Energy 0.312856 Eh
Thermal correction to Enthalpy 0.313800 Eh
Thermal correction to Gibbs Free Energy 0.242175 Eh
Sum of electronic and zero-point Energies -1359.185707 Eh
Sum of electronic and thermal Energies -1359.165666 Eh
Sum of electronic and thermal Enthalpies -1359.164722 Eh
Sum of electronic and thermal Free Energies -1359.236347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9129 -2.5551 1.7840 3.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2516 -139.6511 -131.9255 -13.0173 -2.1458 1.2683

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