GENERAL INFO

Title: 000031845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Br 1 N 3 O 1
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: -1067.26172069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8209 -0.5130 2.8292 3.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8731 -158.8139 -168.1024 1.5254 10.5035 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -1067.26175357 Eh
Zero-point correction 0.428487 Eh
Thermal correction to Energy 0.454536 Eh
Thermal correction to Enthalpy 0.455481 Eh
Thermal correction to Gibbs Free Energy 0.370184 Eh
Sum of electronic and zero-point Energies -1066.833267 Eh
Sum of electronic and thermal Energies -1066.807217 Eh
Sum of electronic and thermal Enthalpies -1066.806273 Eh
Sum of electronic and thermal Free Energies -1066.891570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0593 0.8369 2.5781 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2758 -158.1957 -167.6815 4.7061 -9.7364 -3.1830

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