GENERAL INFO

Title: 000212770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17ClN2O3
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: -1680.24972073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7852 -2.4566 -0.3557 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2034 -168.9821 -175.3571 -3.9215 -5.1340 14.2795

JOB |

Energies

Energy Value Units
SCF Done: -1680.24977466 Eh
Zero-point correction 0.341910 Eh
Thermal correction to Energy 0.365964 Eh
Thermal correction to Enthalpy 0.366908 Eh
Thermal correction to Gibbs Free Energy 0.285583 Eh
Sum of electronic and zero-point Energies -1679.907864 Eh
Sum of electronic and thermal Energies -1679.883811 Eh
Sum of electronic and thermal Enthalpies -1679.882867 Eh
Sum of electronic and thermal Free Energies -1679.964192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3525 1.6507 -1.9821 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6838 -167.1788 -178.3541 0.4053 -12.9466 -8.5308

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