GENERAL INFO

Title: 000063294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 Cl 1 N 4 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: -1792.74233329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7482 3.8305 -0.3529 4.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4133 -164.8293 -192.6133 -26.1807 -4.6426 6.6089

JOB |

Energies

Energy Value Units
SCF Done: -1792.74234738 Eh
Zero-point correction 0.390198 Eh
Thermal correction to Energy 0.417478 Eh
Thermal correction to Enthalpy 0.418422 Eh
Thermal correction to Gibbs Free Energy 0.329387 Eh
Sum of electronic and zero-point Energies -1792.352149 Eh
Sum of electronic and thermal Energies -1792.324869 Eh
Sum of electronic and thermal Enthalpies -1792.323925 Eh
Sum of electronic and thermal Free Energies -1792.412960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 3.8586 0.8528 4.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1560 -160.2643 -193.8526 20.9962 -0.8939 -2.9527

Report data Creative Commons License
This HTML file Creative Commons License