GENERAL INFO

Title: 000231552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18BrN
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: -383.254513228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7809 0.9033 -0.7117 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0388 -76.6450 -71.6766 8.8434 -0.2676 -0.8493

JOB |

Energies

Energy Value Units
SCF Done: -383.254467958 Eh
Zero-point correction 0.247969 Eh
Thermal correction to Energy 0.261861 Eh
Thermal correction to Enthalpy 0.262805 Eh
Thermal correction to Gibbs Free Energy 0.204684 Eh
Sum of electronic and zero-point Energies -383.006499 Eh
Sum of electronic and thermal Energies -382.992607 Eh
Sum of electronic and thermal Enthalpies -382.991663 Eh
Sum of electronic and thermal Free Energies -383.049784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8462 0.6963 0.6855 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7407 -75.1107 -71.7141 -6.5372 0.7066 1.0661

Report data Creative Commons License
This HTML file Creative Commons License