GENERAL INFO

Title: 000191229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 4
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: -1433.68984333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7437 -1.2888 -1.8017 4.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3627 -132.7197 -124.5573 16.4700 -5.8294 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1433.68987361 Eh
Zero-point correction 0.290208 Eh
Thermal correction to Energy 0.311361 Eh
Thermal correction to Enthalpy 0.312305 Eh
Thermal correction to Gibbs Free Energy 0.234540 Eh
Sum of electronic and zero-point Energies -1433.399665 Eh
Sum of electronic and thermal Energies -1433.378513 Eh
Sum of electronic and thermal Enthalpies -1433.377568 Eh
Sum of electronic and thermal Free Energies -1433.455333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6799 0.3683 2.2916 4.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2726 -130.0797 -125.9530 -16.6588 -0.4906 -3.1098

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