GENERAL INFO

Title: 000208993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 O 3
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: -1435.88384296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 0.7140 -4.2601 4.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3713 -136.8454 -140.7666 1.3607 -9.5997 -8.0945

JOB |

Energies

Energy Value Units
SCF Done: -1435.88376946 Eh
Zero-point correction 0.319900 Eh
Thermal correction to Energy 0.342019 Eh
Thermal correction to Enthalpy 0.342963 Eh
Thermal correction to Gibbs Free Energy 0.263960 Eh
Sum of electronic and zero-point Energies -1435.563870 Eh
Sum of electronic and thermal Energies -1435.541751 Eh
Sum of electronic and thermal Enthalpies -1435.540806 Eh
Sum of electronic and thermal Free Energies -1435.619810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2764 1.2221 -4.2027 4.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2427 -135.2805 -142.9538 4.4077 -10.6202 -5.9762

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