GENERAL INFO

Title: 000213379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124832
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: -1357.48321402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -0.0729 0.0404 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0463 -125.0842 -106.0869 12.6856 15.6757 -9.6269

JOB |

Energies

Energy Value Units
SCF Done: -1357.48320534 Eh
Zero-point correction 0.274758 Eh
Thermal correction to Energy 0.296155 Eh
Thermal correction to Enthalpy 0.297099 Eh
Thermal correction to Gibbs Free Energy 0.218863 Eh
Sum of electronic and zero-point Energies -1357.208447 Eh
Sum of electronic and thermal Energies -1357.187050 Eh
Sum of electronic and thermal Enthalpies -1357.186106 Eh
Sum of electronic and thermal Free Energies -1357.264342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 0.0589 -0.0496 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0021 -123.8436 -105.4029 -12.4416 -16.6102 -4.4921

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