GENERAL INFO

Title: 000252347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Br2
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: -722.488754393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.2214 0.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7228 -135.2208 -130.7619 0.8872 0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -722.488765162 Eh
Zero-point correction 0.301505 Eh
Thermal correction to Energy 0.321874 Eh
Thermal correction to Enthalpy 0.322818 Eh
Thermal correction to Gibbs Free Energy 0.248940 Eh
Sum of electronic and zero-point Energies -722.187260 Eh
Sum of electronic and thermal Energies -722.166891 Eh
Sum of electronic and thermal Enthalpies -722.165947 Eh
Sum of electronic and thermal Free Energies -722.239825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2214 0.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6907 -135.2520 -130.7315 -1.3305 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License