GENERAL INFO

Title: 000224413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O6
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: -1559.60426417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 2.9773 -0.0002 3.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2676 -147.2029 -141.5941 -4.1387 -0.0044 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1559.60426981 Eh
Zero-point correction 0.234258 Eh
Thermal correction to Energy 0.256484 Eh
Thermal correction to Enthalpy 0.257428 Eh
Thermal correction to Gibbs Free Energy 0.178711 Eh
Sum of electronic and zero-point Energies -1559.370012 Eh
Sum of electronic and thermal Energies -1559.347786 Eh
Sum of electronic and thermal Enthalpies -1559.346842 Eh
Sum of electronic and thermal Free Energies -1559.425558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9520 2.9873 0.0011 3.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2011 -147.9890 -141.5941 4.5401 -0.0030 -0.0016

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