GENERAL INFO

Title: 000288790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClNO4
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: -1548.98796293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6858 -1.4783 -0.2000 7.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6085 -150.3197 -156.2483 16.7210 -3.3030 1.6403

JOB |

Energies

Energy Value Units
SCF Done: -1548.98797332 Eh
Zero-point correction 0.329369 Eh
Thermal correction to Energy 0.351914 Eh
Thermal correction to Enthalpy 0.352858 Eh
Thermal correction to Gibbs Free Energy 0.277165 Eh
Sum of electronic and zero-point Energies -1548.658604 Eh
Sum of electronic and thermal Energies -1548.636060 Eh
Sum of electronic and thermal Enthalpies -1548.635115 Eh
Sum of electronic and thermal Free Energies -1548.710808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6789 1.4516 -0.4758 7.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9158 -151.0103 -155.2637 16.9442 -0.8511 -2.7581

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