GENERAL INFO

Title: 000266635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15Br2N3O
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: -1188.28409191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 -2.5188 0.9355 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6948 -180.8068 -164.2920 7.1503 -15.8791 18.7633

JOB |

Energies

Energy Value Units
SCF Done: -1188.28395836 Eh
Zero-point correction 0.326724 Eh
Thermal correction to Energy 0.351343 Eh
Thermal correction to Enthalpy 0.352287 Eh
Thermal correction to Gibbs Free Energy 0.268570 Eh
Sum of electronic and zero-point Energies -1187.957235 Eh
Sum of electronic and thermal Energies -1187.932616 Eh
Sum of electronic and thermal Enthalpies -1187.931672 Eh
Sum of electronic and thermal Free Energies -1188.015388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8483 -2.4826 -0.3739 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7130 -186.3191 -156.7680 -8.3045 -10.9877 -14.0439

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