GENERAL INFO

Title: 000293802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17ClN2O4
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: -1755.41794426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -2.7489 0.0293 2.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6058 -174.2219 -196.3017 -20.5741 8.8160 8.3825

JOB |

Energies

Energy Value Units
SCF Done: -1755.41791978 Eh
Zero-point correction 0.348778 Eh
Thermal correction to Energy 0.374405 Eh
Thermal correction to Enthalpy 0.375349 Eh
Thermal correction to Gibbs Free Energy 0.287348 Eh
Sum of electronic and zero-point Energies -1755.069142 Eh
Sum of electronic and thermal Energies -1755.043515 Eh
Sum of electronic and thermal Enthalpies -1755.042570 Eh
Sum of electronic and thermal Free Energies -1755.130572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0683 1.8146 2.0696 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6921 -192.3738 -176.0274 26.3028 5.2582 7.6423

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