GENERAL INFO

Title: 000128340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 1 N 1 O 1
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: -1516.24732363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0090 -0.3806 -4.7202 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0467 -145.5845 -177.3873 10.5980 9.4137 6.3518

JOB |

Energies

Energy Value Units
SCF Done: -1516.24731501 Eh
Zero-point correction 0.388208 Eh
Thermal correction to Energy 0.413402 Eh
Thermal correction to Enthalpy 0.414346 Eh
Thermal correction to Gibbs Free Energy 0.328889 Eh
Sum of electronic and zero-point Energies -1515.859107 Eh
Sum of electronic and thermal Energies -1515.833913 Eh
Sum of electronic and thermal Enthalpies -1515.832969 Eh
Sum of electronic and thermal Free Energies -1515.918426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8985 -1.6818 4.4751 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7766 -143.8930 -179.3339 -11.4432 4.8231 3.1412

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