GENERAL INFO

Title: 000293394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrN2O
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: -702.818566156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 -2.0050 0.9564 2.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4919 -109.7148 -113.4114 4.2871 5.6097 -5.3970

JOB |

Energies

Energy Value Units
SCF Done: -702.818621768 Eh
Zero-point correction 0.279837 Eh
Thermal correction to Energy 0.296434 Eh
Thermal correction to Enthalpy 0.297378 Eh
Thermal correction to Gibbs Free Energy 0.232097 Eh
Sum of electronic and zero-point Energies -702.538785 Eh
Sum of electronic and thermal Energies -702.522188 Eh
Sum of electronic and thermal Enthalpies -702.521243 Eh
Sum of electronic and thermal Free Energies -702.586525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -1.9531 1.1850 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5729 -110.7470 -111.5285 8.2094 4.4240 -4.6993

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