GENERAL INFO

Title: 000234027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Br
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: -404.043950595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4438 0.6974 -0.2583 3.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9065 -78.5128 -75.3862 -4.0038 -2.4369 -0.7561

JOB |

Energies

Energy Value Units
SCF Done: -404.043983020 Eh
Zero-point correction 0.240513 Eh
Thermal correction to Energy 0.254923 Eh
Thermal correction to Enthalpy 0.255867 Eh
Thermal correction to Gibbs Free Energy 0.197876 Eh
Sum of electronic and zero-point Energies -403.803470 Eh
Sum of electronic and thermal Energies -403.789060 Eh
Sum of electronic and thermal Enthalpies -403.788116 Eh
Sum of electronic and thermal Free Energies -403.846107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4433 0.0929 0.7353 3.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7073 -77.2187 -76.1860 3.0681 0.7776 -1.4162

Report data Creative Commons License
This HTML file Creative Commons License