GENERAL INFO

Title: 000231554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19Br
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: -367.225660787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7622 0.9907 0.8307 3.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2735 -73.6142 -75.6035 -2.9135 -4.9752 0.3183

JOB |

Energies

Energy Value Units
SCF Done: -367.225686528 Eh
Zero-point correction 0.260234 Eh
Thermal correction to Energy 0.273844 Eh
Thermal correction to Enthalpy 0.274788 Eh
Thermal correction to Gibbs Free Energy 0.217794 Eh
Sum of electronic and zero-point Energies -366.965452 Eh
Sum of electronic and thermal Energies -366.951842 Eh
Sum of electronic and thermal Enthalpies -366.950898 Eh
Sum of electronic and thermal Free Energies -367.007892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8012 -0.0694 1.2036 3.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2978 -74.9206 -73.3914 0.7948 2.8556 0.1635

Report data Creative Commons License
This HTML file Creative Commons License