GENERAL INFO

Title: 000272563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClN2O4
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: -1484.11101364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2080 -7.5813 1.0388 8.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1534 -148.8365 -138.9018 23.6624 -7.0083 1.1283

JOB |

Energies

Energy Value Units
SCF Done: -1484.11102489 Eh
Zero-point correction 0.217584 Eh
Thermal correction to Energy 0.236342 Eh
Thermal correction to Enthalpy 0.237287 Eh
Thermal correction to Gibbs Free Energy 0.168325 Eh
Sum of electronic and zero-point Energies -1483.893441 Eh
Sum of electronic and thermal Energies -1483.874683 Eh
Sum of electronic and thermal Enthalpies -1483.873738 Eh
Sum of electronic and thermal Free Energies -1483.942700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8896 -7.5768 -1.7565 8.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0789 -149.0029 -139.1873 -22.2142 -9.9494 -1.7832

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