GENERAL INFO

Title: 000289367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClN2O4
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: -1523.41082283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2262 -4.9399 2.7818 11.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2888 -139.6443 -146.0922 14.6848 -8.1897 -5.0969

JOB |

Energies

Energy Value Units
SCF Done: -1523.41080421 Eh
Zero-point correction 0.246161 Eh
Thermal correction to Energy 0.266188 Eh
Thermal correction to Enthalpy 0.267132 Eh
Thermal correction to Gibbs Free Energy 0.195445 Eh
Sum of electronic and zero-point Energies -1523.164643 Eh
Sum of electronic and thermal Energies -1523.144616 Eh
Sum of electronic and thermal Enthalpies -1523.143672 Eh
Sum of electronic and thermal Free Energies -1523.215360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7377 -6.4708 0.0987 11.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3818 -131.8934 -148.8967 -13.5727 -0.1315 -0.3026

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