GENERAL INFO

Title: 000283054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrO
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: -626.665043062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9806 2.8698 -0.0263 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1278 -88.6451 -105.6591 10.7085 0.0802 -0.0765

JOB |

Energies

Energy Value Units
SCF Done: -626.665048874 Eh
Zero-point correction 0.183787 Eh
Thermal correction to Energy 0.196477 Eh
Thermal correction to Enthalpy 0.197421 Eh
Thermal correction to Gibbs Free Energy 0.142097 Eh
Sum of electronic and zero-point Energies -626.481262 Eh
Sum of electronic and thermal Energies -626.468572 Eh
Sum of electronic and thermal Enthalpies -626.467628 Eh
Sum of electronic and thermal Free Energies -626.522952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8961 -2.9835 0.0052 4.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1473 -89.1963 -105.6603 7.6206 0.0033 0.0111

Report data Creative Commons License
This HTML file Creative Commons License