GENERAL INFO

Title: 000256668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O3
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: -1294.76937238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4920 1.6961 -1.6283 7.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0533 -114.5147 -112.9322 3.6623 1.5759 1.4962

JOB |

Energies

Energy Value Units
SCF Done: -1294.76941987 Eh
Zero-point correction 0.194653 Eh
Thermal correction to Energy 0.210920 Eh
Thermal correction to Enthalpy 0.211864 Eh
Thermal correction to Gibbs Free Energy 0.148250 Eh
Sum of electronic and zero-point Energies -1294.574767 Eh
Sum of electronic and thermal Energies -1294.558500 Eh
Sum of electronic and thermal Enthalpies -1294.557556 Eh
Sum of electronic and thermal Free Energies -1294.621170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5036 2.1962 0.7327 7.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3742 -116.1116 -111.8020 -3.3706 2.8891 -0.1323

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