GENERAL INFO

Title: 000223217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28BrNO
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: -806.852770411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1168 -1.2779 0.3683 1.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8178 -132.5079 -134.2306 -2.0825 -1.9014 -0.9258

JOB |

Energies

Energy Value Units
SCF Done: -806.852794558 Eh
Zero-point correction 0.412118 Eh
Thermal correction to Energy 0.435914 Eh
Thermal correction to Enthalpy 0.436858 Eh
Thermal correction to Gibbs Free Energy 0.359061 Eh
Sum of electronic and zero-point Energies -806.440676 Eh
Sum of electronic and thermal Energies -806.416881 Eh
Sum of electronic and thermal Enthalpies -806.415937 Eh
Sum of electronic and thermal Free Energies -806.493733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2071 -1.2446 0.4372 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1908 -129.6770 -134.0890 -2.7100 -2.1365 -0.7303

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