GENERAL INFO

Title: 000138499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -362.446195181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0029 -1.5894 -0.0013 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8229 -66.5641 -73.6271 4.1776 0.0001 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -362.446178747 Eh
Zero-point correction 0.171436 Eh
Thermal correction to Energy 0.181773 Eh
Thermal correction to Enthalpy 0.182717 Eh
Thermal correction to Gibbs Free Energy 0.133972 Eh
Sum of electronic and zero-point Energies -362.274743 Eh
Sum of electronic and thermal Energies -362.264406 Eh
Sum of electronic and thermal Enthalpies -362.263462 Eh
Sum of electronic and thermal Free Energies -362.312207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4170 0.8357 0.0000 2.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2204 -63.5372 -73.6265 1.3610 0.0002 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License