GENERAL INFO

Title: 000295497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15Br2N3O
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: -1150.18120950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6940 -0.7896 -0.7228 7.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8223 -201.1499 -184.5158 -17.3271 -8.3516 -4.7549

JOB |

Energies

Energy Value Units
SCF Done: -1150.18119967 Eh
Zero-point correction 0.315294 Eh
Thermal correction to Energy 0.341535 Eh
Thermal correction to Enthalpy 0.342480 Eh
Thermal correction to Gibbs Free Energy 0.254127 Eh
Sum of electronic and zero-point Energies -1149.865906 Eh
Sum of electronic and thermal Energies -1149.839664 Eh
Sum of electronic and thermal Enthalpies -1149.838720 Eh
Sum of electronic and thermal Free Energies -1149.927073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6925 0.8575 0.6624 7.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3054 -191.8428 -183.2442 23.8397 -0.0552 -1.0443

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