GENERAL INFO

Title: 000095667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -437.581570868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1633 -2.5172 -1.3091 3.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0750 -69.5908 -77.7578 -8.6141 -6.9842 -0.4533

JOB |

Energies

Energy Value Units
SCF Done: -437.581587560 Eh
Zero-point correction 0.175720 Eh
Thermal correction to Energy 0.187188 Eh
Thermal correction to Enthalpy 0.188132 Eh
Thermal correction to Gibbs Free Energy 0.134648 Eh
Sum of electronic and zero-point Energies -437.405868 Eh
Sum of electronic and thermal Energies -437.394399 Eh
Sum of electronic and thermal Enthalpies -437.393455 Eh
Sum of electronic and thermal Free Energies -437.446940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 2.6092 0.6559 3.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3069 -67.7366 -76.3391 6.3060 4.5287 -0.6130

Report data Creative Commons License
This HTML file Creative Commons License