GENERAL INFO

Title: 000213263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124901
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: -1449.48975391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1156 0.9127 1.0470 1.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6352 -147.7372 -141.5830 -2.5745 -10.1798 -6.5262

JOB |

Energies

Energy Value Units
SCF Done: -1449.48969733 Eh
Zero-point correction 0.263847 Eh
Thermal correction to Energy 0.283344 Eh
Thermal correction to Enthalpy 0.284288 Eh
Thermal correction to Gibbs Free Energy 0.213320 Eh
Sum of electronic and zero-point Energies -1449.225850 Eh
Sum of electronic and thermal Energies -1449.206353 Eh
Sum of electronic and thermal Enthalpies -1449.205409 Eh
Sum of electronic and thermal Free Energies -1449.276378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 0.9861 -0.9337 1.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2559 -149.0647 -141.2530 -1.2408 -8.0380 7.0640

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