GENERAL INFO

Title: 000255814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17BrN2O
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: -550.581665406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 -3.7186 2.8847 4.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0811 -94.5884 -92.1003 -2.2408 13.1583 -0.4005

JOB |

Energies

Energy Value Units
SCF Done: -550.581554948 Eh
Zero-point correction 0.256498 Eh
Thermal correction to Energy 0.269905 Eh
Thermal correction to Enthalpy 0.270850 Eh
Thermal correction to Gibbs Free Energy 0.214042 Eh
Sum of electronic and zero-point Energies -550.325057 Eh
Sum of electronic and thermal Energies -550.311649 Eh
Sum of electronic and thermal Enthalpies -550.310705 Eh
Sum of electronic and thermal Free Energies -550.367513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5325 -0.0368 -4.5152 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3560 -90.5240 -88.4074 -9.7121 5.9586 -5.6531

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