GENERAL INFO

Title: 000232381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18Cl3NO4
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: -2316.79432946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6680 -1.2747 -4.2881 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4361 -156.7761 -156.9155 2.8960 12.5042 10.4754

JOB |

Energies

Energy Value Units
SCF Done: -2316.79437485 Eh
Zero-point correction 0.307295 Eh
Thermal correction to Energy 0.332742 Eh
Thermal correction to Enthalpy 0.333686 Eh
Thermal correction to Gibbs Free Energy 0.248968 Eh
Sum of electronic and zero-point Energies -2316.487080 Eh
Sum of electronic and thermal Energies -2316.461633 Eh
Sum of electronic and thermal Enthalpies -2316.460689 Eh
Sum of electronic and thermal Free Energies -2316.545406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 0.5491 -4.2707 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3437 -159.0543 -156.9255 3.1752 -14.6739 -10.0734

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