GENERAL INFO

Title: 000281001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrO5
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: -778.614962452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 -1.5737 2.9248 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8881 -113.1278 -99.3871 5.4104 -5.0149 3.9265

JOB |

Energies

Energy Value Units
SCF Done: -778.614986944 Eh
Zero-point correction 0.238219 Eh
Thermal correction to Energy 0.257652 Eh
Thermal correction to Enthalpy 0.258596 Eh
Thermal correction to Gibbs Free Energy 0.187384 Eh
Sum of electronic and zero-point Energies -778.376768 Eh
Sum of electronic and thermal Energies -778.357335 Eh
Sum of electronic and thermal Enthalpies -778.356391 Eh
Sum of electronic and thermal Free Energies -778.427603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 1.5020 3.2060 3.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6868 -105.7622 -99.4940 9.4326 5.7213 -1.9674

Report data Creative Commons License
This HTML file Creative Commons License