GENERAL INFO

Title: 000140961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 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: -398.339818277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6278 2.0272 0.0015 4.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6155 -57.1833 -72.1015 3.5716 0.0028 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -398.339804734 Eh
Zero-point correction 0.146377 Eh
Thermal correction to Energy 0.156965 Eh
Thermal correction to Enthalpy 0.157909 Eh
Thermal correction to Gibbs Free Energy 0.109654 Eh
Sum of electronic and zero-point Energies -398.193428 Eh
Sum of electronic and thermal Energies -398.182840 Eh
Sum of electronic and thermal Enthalpies -398.181895 Eh
Sum of electronic and thermal Free Energies -398.230151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0158 1.0685 0.0015 4.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6640 -56.0210 -72.1014 -1.8444 0.0002 0.0037

Report data Creative Commons License
This HTML file Creative Commons License