GENERAL INFO

Title: 000267139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br
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: -361.253654187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0732 0.4502 -0.1003 3.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4348 -62.1918 -71.0276 2.1097 -0.0397 0.0783

JOB |

Energies

Energy Value Units
SCF Done: -361.253700687 Eh
Zero-point correction 0.151324 Eh
Thermal correction to Energy 0.159239 Eh
Thermal correction to Enthalpy 0.160183 Eh
Thermal correction to Gibbs Free Energy 0.117250 Eh
Sum of electronic and zero-point Energies -361.102377 Eh
Sum of electronic and thermal Energies -361.094462 Eh
Sum of electronic and thermal Enthalpies -361.093518 Eh
Sum of electronic and thermal Free Energies -361.136451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1052 0.1378 0.0001 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4636 -61.8228 -71.0237 0.7684 0.0008 0.0008

Report data Creative Commons License
This HTML file Creative Commons License