GENERAL INFO

Title: 000063372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Cl 1 N 3 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: -1506.71125195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5027 2.4307 1.4684 3.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7403 -142.6088 -157.6259 32.4906 -0.0879 3.5512

JOB |

Energies

Energy Value Units
SCF Done: -1506.71121033 Eh
Zero-point correction 0.294898 Eh
Thermal correction to Energy 0.315962 Eh
Thermal correction to Enthalpy 0.316906 Eh
Thermal correction to Gibbs Free Energy 0.241596 Eh
Sum of electronic and zero-point Energies -1506.416312 Eh
Sum of electronic and thermal Energies -1506.395248 Eh
Sum of electronic and thermal Enthalpies -1506.394304 Eh
Sum of electronic and thermal Free Energies -1506.469614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4631 2.4017 -1.5534 3.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2834 -141.8868 -156.9303 -32.0533 1.4283 -3.9082

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