GENERAL INFO

Title: 000248825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.923321367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6469 0.5673 -0.2990 2.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9754 -93.1190 -89.0549 -3.3158 -5.9576 -0.7579

JOB |

Energies

Energy Value Units
SCF Done: -625.923336112 Eh
Zero-point correction 0.189379 Eh
Thermal correction to Energy 0.203649 Eh
Thermal correction to Enthalpy 0.204594 Eh
Thermal correction to Gibbs Free Energy 0.144495 Eh
Sum of electronic and zero-point Energies -625.733957 Eh
Sum of electronic and thermal Energies -625.719687 Eh
Sum of electronic and thermal Enthalpies -625.718743 Eh
Sum of electronic and thermal Free Energies -625.778841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5277 -0.3292 -0.9599 2.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1745 -86.5252 -91.5820 -3.5013 -4.8774 1.3069

Report data Creative Commons License
This HTML file Creative Commons License