GENERAL INFO

Title: 000274261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O3
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: -1449.41887206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4968 4.4276 0.8863 5.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5563 -154.9835 -144.8362 -8.8492 -0.6441 -0.2829

JOB |

Energies

Energy Value Units
SCF Done: -1449.41890371 Eh
Zero-point correction 0.263774 Eh
Thermal correction to Energy 0.283353 Eh
Thermal correction to Enthalpy 0.284297 Eh
Thermal correction to Gibbs Free Energy 0.213676 Eh
Sum of electronic and zero-point Energies -1449.155130 Eh
Sum of electronic and thermal Energies -1449.135551 Eh
Sum of electronic and thermal Enthalpies -1449.134607 Eh
Sum of electronic and thermal Free Energies -1449.205228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4440 -2.6147 -0.1786 5.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3550 -136.9411 -144.9274 23.7901 -2.5722 0.5355

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