GENERAL INFO

Title: 000258259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18Cl2N4O2
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: -2213.10913102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1078 -0.0719 0.6700 0.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1212 -182.1408 -219.2545 -36.8226 -1.1898 1.1741

JOB |

Energies

Energy Value Units
SCF Done: -2213.10909437 Eh
Zero-point correction 0.370751 Eh
Thermal correction to Energy 0.397406 Eh
Thermal correction to Enthalpy 0.398350 Eh
Thermal correction to Gibbs Free Energy 0.309564 Eh
Sum of electronic and zero-point Energies -2212.738344 Eh
Sum of electronic and thermal Energies -2212.711689 Eh
Sum of electronic and thermal Enthalpies -2212.710745 Eh
Sum of electronic and thermal Free Energies -2212.799530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1100 -0.0825 0.6683 0.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5677 -185.7541 -218.9808 -38.9124 -2.1396 1.8268

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