GENERAL INFO

Title: 000281033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23BrN4O
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: -1234.24619050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6172 -0.7541 -3.3698 5.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2578 -185.2415 -181.8228 2.5046 7.9831 0.0666

JOB |

Energies

Energy Value Units
SCF Done: -1234.24609828 Eh
Zero-point correction 0.418561 Eh
Thermal correction to Energy 0.443995 Eh
Thermal correction to Enthalpy 0.444939 Eh
Thermal correction to Gibbs Free Energy 0.361288 Eh
Sum of electronic and zero-point Energies -1233.827537 Eh
Sum of electronic and thermal Energies -1233.802104 Eh
Sum of electronic and thermal Enthalpies -1233.801159 Eh
Sum of electronic and thermal Free Energies -1233.884811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6577 -0.6993 3.3368 5.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0140 -185.2959 -182.6937 0.8804 11.1217 -0.8743

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