GENERAL INFO

Title: 000279559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3
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: -740.087089631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0870 4.0107 1.1525 4.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6170 -119.1219 -109.3117 5.3774 0.7368 -2.7516

JOB |

Energies

Energy Value Units
SCF Done: -740.087047015 Eh
Zero-point correction 0.206698 Eh
Thermal correction to Energy 0.222780 Eh
Thermal correction to Enthalpy 0.223724 Eh
Thermal correction to Gibbs Free Energy 0.160436 Eh
Sum of electronic and zero-point Energies -739.880349 Eh
Sum of electronic and thermal Energies -739.864267 Eh
Sum of electronic and thermal Enthalpies -739.863323 Eh
Sum of electronic and thermal Free Energies -739.926611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3213 -4.1616 0.0159 4.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8518 -115.1594 -108.6224 -5.1555 -0.0111 -0.0347

Report data Creative Commons License
This HTML file Creative Commons License