GENERAL INFO

Title: 000008325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Cl 1 N 1 O 3
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: -1546.48563806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 -4.1363 -0.2244 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6907 -136.5393 -160.4498 -4.9313 -0.2939 1.3485

JOB |

Energies

Energy Value Units
SCF Done: -1546.48562273 Eh
Zero-point correction 0.272866 Eh
Thermal correction to Energy 0.293110 Eh
Thermal correction to Enthalpy 0.294054 Eh
Thermal correction to Gibbs Free Energy 0.221829 Eh
Sum of electronic and zero-point Energies -1546.212756 Eh
Sum of electronic and thermal Energies -1546.192513 Eh
Sum of electronic and thermal Enthalpies -1546.191569 Eh
Sum of electronic and thermal Free Energies -1546.263794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0980 -4.1452 -0.0099 4.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0503 -136.5432 -160.5249 -3.8297 0.0277 -0.1754

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