GENERAL INFO

Title: 000254720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO4
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: -1357.58808268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7663 -2.0327 -5.1095 7.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1527 -130.6590 -119.8273 4.7586 3.9017 7.7309

JOB |

Energies

Energy Value Units
SCF Done: -1357.58802171 Eh
Zero-point correction 0.276871 Eh
Thermal correction to Energy 0.297530 Eh
Thermal correction to Enthalpy 0.298475 Eh
Thermal correction to Gibbs Free Energy 0.222198 Eh
Sum of electronic and zero-point Energies -1357.311150 Eh
Sum of electronic and thermal Energies -1357.290491 Eh
Sum of electronic and thermal Enthalpies -1357.289547 Eh
Sum of electronic and thermal Free Energies -1357.365824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0496 -0.0245 5.1862 7.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9808 -134.9821 -116.3345 -4.6828 -3.5153 -0.5633

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