GENERAL INFO

Title: 000295475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O4
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: -1409.22379131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 -8.2460 -0.0005 8.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2520 -135.0631 -119.1935 22.2125 0.0030 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1409.22379322 Eh
Zero-point correction 0.226920 Eh
Thermal correction to Energy 0.244929 Eh
Thermal correction to Enthalpy 0.245874 Eh
Thermal correction to Gibbs Free Energy 0.178382 Eh
Sum of electronic and zero-point Energies -1408.996873 Eh
Sum of electronic and thermal Energies -1408.978864 Eh
Sum of electronic and thermal Enthalpies -1408.977920 Eh
Sum of electronic and thermal Free Energies -1409.045411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 8.2511 0.0005 8.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9571 -134.6195 -119.1938 -25.1238 -0.0031 -0.0008

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