GENERAL INFO

Title: 000017690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 Br 1 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -265.851355442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0470 0.6235 -0.0860 5.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1536 -45.5589 -46.1404 0.6637 0.0192 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -265.851288384 Eh
Zero-point correction 0.179098 Eh
Thermal correction to Energy 0.188560 Eh
Thermal correction to Enthalpy 0.189504 Eh
Thermal correction to Gibbs Free Energy 0.143617 Eh
Sum of electronic and zero-point Energies -265.672190 Eh
Sum of electronic and thermal Energies -265.662728 Eh
Sum of electronic and thermal Enthalpies -265.661784 Eh
Sum of electronic and thermal Free Energies -265.707672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9917 -0.3343 0.0005 9.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9435 -45.3484 -46.1400 -0.3918 0.0006 0.0000

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