GENERAL INFO

Title: 000290391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O3
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: -1256.86663447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8759 -1.7820 1.5228 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9591 -109.6742 -120.4853 -2.3978 3.9230 -10.0255

JOB |

Energies

Energy Value Units
SCF Done: -1256.86654676 Eh
Zero-point correction 0.191319 Eh
Thermal correction to Energy 0.206028 Eh
Thermal correction to Enthalpy 0.206972 Eh
Thermal correction to Gibbs Free Energy 0.148157 Eh
Sum of electronic and zero-point Energies -1256.675228 Eh
Sum of electronic and thermal Energies -1256.660519 Eh
Sum of electronic and thermal Enthalpies -1256.659574 Eh
Sum of electronic and thermal Free Energies -1256.718390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -0.1100 2.2643 2.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7958 -126.4378 -104.2272 3.2491 -1.4804 5.7963

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