GENERAL INFO

Title: 000098160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 Br 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -445.735854084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8595 2.6365 -0.5835 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9046 -89.3152 -88.0370 -13.7932 2.9495 0.4125

JOB |

Energies

Energy Value Units
SCF Done: -445.735873462 Eh
Zero-point correction 0.315678 Eh
Thermal correction to Energy 0.332354 Eh
Thermal correction to Enthalpy 0.333298 Eh
Thermal correction to Gibbs Free Energy 0.267453 Eh
Sum of electronic and zero-point Energies -445.420195 Eh
Sum of electronic and thermal Energies -445.403519 Eh
Sum of electronic and thermal Enthalpies -445.402575 Eh
Sum of electronic and thermal Free Energies -445.468420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1041 2.6014 -0.2087 2.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9987 -85.4032 -87.9205 10.0378 -0.9706 -0.1245

Report data Creative Commons License
This HTML file Creative Commons License