GENERAL INFO

Title: 000290532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30BrN3
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: -1032.55729212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6723 0.7259 -0.6926 8.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2529 -164.2917 -171.1065 12.5469 0.9311 2.1584

JOB |

Energies

Energy Value Units
SCF Done: -1032.55716410 Eh
Zero-point correction 0.472701 Eh
Thermal correction to Energy 0.500111 Eh
Thermal correction to Enthalpy 0.501055 Eh
Thermal correction to Gibbs Free Energy 0.410947 Eh
Sum of electronic and zero-point Energies -1032.084463 Eh
Sum of electronic and thermal Energies -1032.057054 Eh
Sum of electronic and thermal Enthalpies -1032.056109 Eh
Sum of electronic and thermal Free Energies -1032.146217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8831 -3.7488 0.1827 8.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2170 -159.1803 -170.7964 -10.2303 0.4962 3.0170

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