GENERAL INFO

Title: 000226485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO3
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: -665.156602057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2810 0.0928 -2.7920 5.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5288 -96.7150 -99.7188 11.3006 -3.6269 -6.0866

JOB |

Energies

Energy Value Units
SCF Done: -665.156561321 Eh
Zero-point correction 0.216019 Eh
Thermal correction to Energy 0.232279 Eh
Thermal correction to Enthalpy 0.233223 Eh
Thermal correction to Gibbs Free Energy 0.170239 Eh
Sum of electronic and zero-point Energies -664.940542 Eh
Sum of electronic and thermal Energies -664.924283 Eh
Sum of electronic and thermal Enthalpies -664.923338 Eh
Sum of electronic and thermal Free Energies -664.986322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5349 0.2623 2.2329 5.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0104 -101.0196 -95.0386 -9.6981 6.0526 -5.9259

Report data Creative Commons License
This HTML file Creative Commons License