GENERAL INFO

Title: 000261270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19Br2N
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: -435.274565056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0919 -0.6521 -1.0526 3.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2911 -115.6004 -94.9473 2.8396 -2.9038 -0.0794

JOB |

Energies

Energy Value Units
SCF Done: -435.274479099 Eh
Zero-point correction 0.266606 Eh
Thermal correction to Energy 0.283300 Eh
Thermal correction to Enthalpy 0.284244 Eh
Thermal correction to Gibbs Free Energy 0.215318 Eh
Sum of electronic and zero-point Energies -435.007873 Eh
Sum of electronic and thermal Energies -434.991179 Eh
Sum of electronic and thermal Enthalpies -434.990235 Eh
Sum of electronic and thermal Free Energies -435.059161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9730 -2.5568 0.8116 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4091 -104.5606 -94.2795 -8.9639 -0.5290 0.6277

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