GENERAL INFO

Title: 000286047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28BrN3
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: -1069.41422090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2000 2.5960 0.9501 7.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2758 -156.3753 -178.0988 23.2122 9.0917 5.7952

JOB |

Energies

Energy Value Units
SCF Done: -1069.41414727 Eh
Zero-point correction 0.461481 Eh
Thermal correction to Energy 0.485325 Eh
Thermal correction to Enthalpy 0.486269 Eh
Thermal correction to Gibbs Free Energy 0.406161 Eh
Sum of electronic and zero-point Energies -1068.952666 Eh
Sum of electronic and thermal Energies -1068.928822 Eh
Sum of electronic and thermal Enthalpies -1068.927878 Eh
Sum of electronic and thermal Free Energies -1069.007986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3646 2.2560 0.4001 7.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7262 -151.1174 -179.0879 -18.5580 -0.6469 2.7337

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