GENERAL INFO

Title: 000278762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23BrCl2N4O
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: -2154.28899690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6584 3.9912 -3.9979 6.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6773 -221.3225 -197.0948 15.5197 -6.6264 -17.9039

JOB |

Energies

Energy Value Units
SCF Done: -2154.28899847 Eh
Zero-point correction 0.421533 Eh
Thermal correction to Energy 0.450995 Eh
Thermal correction to Enthalpy 0.451939 Eh
Thermal correction to Gibbs Free Energy 0.355891 Eh
Sum of electronic and zero-point Energies -2153.867466 Eh
Sum of electronic and thermal Energies -2153.838004 Eh
Sum of electronic and thermal Enthalpies -2153.837060 Eh
Sum of electronic and thermal Free Energies -2153.933107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5948 4.4085 -2.1770 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8853 -193.1099 -213.5675 8.9595 4.6542 -21.9734

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