GENERAL INFO

Title: 000260544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2NO4
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: -1890.66052040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5154 0.1078 -7.0124 7.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5983 -134.3157 -139.2991 6.3052 -11.7511 11.8175

JOB |

Energies

Energy Value Units
SCF Done: -1890.66049325 Eh
Zero-point correction 0.234448 Eh
Thermal correction to Energy 0.255293 Eh
Thermal correction to Enthalpy 0.256237 Eh
Thermal correction to Gibbs Free Energy 0.182960 Eh
Sum of electronic and zero-point Energies -1890.426045 Eh
Sum of electronic and thermal Energies -1890.405200 Eh
Sum of electronic and thermal Enthalpies -1890.404256 Eh
Sum of electronic and thermal Free Energies -1890.477533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6756 0.2492 -6.9265 7.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0813 -130.2700 -141.7724 0.7649 16.4058 -9.6936

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