GENERAL INFO

Title: 000206384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16ClN3O3
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: -1848.40568778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6400 3.0367 1.7610 5.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5440 -183.3326 -201.8727 20.3358 11.2623 -14.0047

JOB |

Energies

Energy Value Units
SCF Done: -1848.40563979 Eh
Zero-point correction 0.353895 Eh
Thermal correction to Energy 0.380196 Eh
Thermal correction to Enthalpy 0.381140 Eh
Thermal correction to Gibbs Free Energy 0.293377 Eh
Sum of electronic and zero-point Energies -1848.051745 Eh
Sum of electronic and thermal Energies -1848.025444 Eh
Sum of electronic and thermal Enthalpies -1848.024499 Eh
Sum of electronic and thermal Free Energies -1848.112263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5742 3.2351 -1.5701 5.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5237 -185.2658 -199.8182 -22.0563 9.3934 14.3485

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