GENERAL INFO

Title: 000197704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 Br 2 N 1 O 2
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: -893.485798593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3525 -0.2120 -4.5381 4.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6692 -140.9346 -158.5762 12.9118 -6.2661 -4.1182

JOB |

Energies

Energy Value Units
SCF Done: -893.485787196 Eh
Zero-point correction 0.382213 Eh
Thermal correction to Energy 0.409559 Eh
Thermal correction to Enthalpy 0.410503 Eh
Thermal correction to Gibbs Free Energy 0.314537 Eh
Sum of electronic and zero-point Energies -893.103574 Eh
Sum of electronic and thermal Energies -893.076228 Eh
Sum of electronic and thermal Enthalpies -893.075284 Eh
Sum of electronic and thermal Free Energies -893.171250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9681 -0.4456 -4.6189 4.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7656 -140.6597 -155.4578 9.8309 -23.5579 -3.5296

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