GENERAL INFO

Title: 000213376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2NO4
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: -1816.86302185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2176 -0.3255 1.2446 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8350 -125.7896 -134.2903 9.9772 -3.1324 -6.9898

JOB |

Energies

Energy Value Units
SCF Done: -1816.86301223 Eh
Zero-point correction 0.265918 Eh
Thermal correction to Energy 0.288301 Eh
Thermal correction to Enthalpy 0.289246 Eh
Thermal correction to Gibbs Free Energy 0.208724 Eh
Sum of electronic and zero-point Energies -1816.597094 Eh
Sum of electronic and thermal Energies -1816.574711 Eh
Sum of electronic and thermal Enthalpies -1816.573767 Eh
Sum of electronic and thermal Free Energies -1816.654289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0664 -0.2176 1.2842 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4037 -125.2142 -134.2189 9.1400 -5.0961 -6.7688

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