GENERAL INFO

Title: 000269439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Br
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: -285.100648244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1285 -0.2005 0.0001 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4817 -55.2379 -54.9185 1.4957 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -285.100642419 Eh
Zero-point correction 0.140213 Eh
Thermal correction to Energy 0.147003 Eh
Thermal correction to Enthalpy 0.147947 Eh
Thermal correction to Gibbs Free Energy 0.108162 Eh
Sum of electronic and zero-point Energies -284.960429 Eh
Sum of electronic and thermal Energies -284.953640 Eh
Sum of electronic and thermal Enthalpies -284.952696 Eh
Sum of electronic and thermal Free Energies -284.992480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0723 -0.6220 -0.0001 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4887 -55.1083 -54.9180 -0.4766 -0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License