GENERAL INFO

Title: 000011454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -323.200252562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 -1.0700 -2.1626 2.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2508 -59.8103 -66.1543 -3.2185 -6.0872 -4.6385

JOB |

Energies

Energy Value Units
SCF Done: -323.200215545 Eh
Zero-point correction 0.144524 Eh
Thermal correction to Energy 0.153255 Eh
Thermal correction to Enthalpy 0.154199 Eh
Thermal correction to Gibbs Free Energy 0.108854 Eh
Sum of electronic and zero-point Energies -323.055692 Eh
Sum of electronic and thermal Energies -323.046961 Eh
Sum of electronic and thermal Enthalpies -323.046017 Eh
Sum of electronic and thermal Free Energies -323.091361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2491 1.5223 1.1707 2.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6491 -61.8261 -59.5607 4.3027 2.9435 -3.1357

Report data Creative Commons License
This HTML file Creative Commons License