GENERAL INFO

Title: 000212743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125234
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: -1680.24441416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 0.1215 -0.6937 1.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0058 -170.8005 -176.1321 -6.0565 2.3656 13.3261

JOB |

Energies

Energy Value Units
SCF Done: -1680.24448265 Eh
Zero-point correction 0.342458 Eh
Thermal correction to Energy 0.366954 Eh
Thermal correction to Enthalpy 0.367898 Eh
Thermal correction to Gibbs Free Energy 0.287079 Eh
Sum of electronic and zero-point Energies -1679.902025 Eh
Sum of electronic and thermal Energies -1679.877528 Eh
Sum of electronic and thermal Enthalpies -1679.876584 Eh
Sum of electronic and thermal Free Energies -1679.957403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5958 0.2449 -0.7023 1.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8990 -165.9867 -178.6017 -6.3990 -5.3522 -11.9320

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