GENERAL INFO

Title: 000264121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO2
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: -587.667150316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2917 3.8700 0.4306 6.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4733 -93.2820 -91.7029 1.5517 2.6199 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -587.667131035 Eh
Zero-point correction 0.170607 Eh
Thermal correction to Energy 0.182767 Eh
Thermal correction to Enthalpy 0.183711 Eh
Thermal correction to Gibbs Free Energy 0.129895 Eh
Sum of electronic and zero-point Energies -587.496524 Eh
Sum of electronic and thermal Energies -587.484364 Eh
Sum of electronic and thermal Enthalpies -587.483420 Eh
Sum of electronic and thermal Free Energies -587.537236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9798 -4.2836 -0.1259 6.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6262 -94.1725 -91.8609 -2.8967 -2.1878 -2.0511

Report data Creative Commons License
This HTML file Creative Commons License