GENERAL INFO

Title: 000230567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11BrO3
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: -549.816814382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 -2.5288 0.7320 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2390 -82.2114 -85.0682 1.8733 -8.2746 -0.1732

JOB |

Energies

Energy Value Units
SCF Done: -549.816889390 Eh
Zero-point correction 0.180731 Eh
Thermal correction to Energy 0.192468 Eh
Thermal correction to Enthalpy 0.193412 Eh
Thermal correction to Gibbs Free Energy 0.140781 Eh
Sum of electronic and zero-point Energies -549.636159 Eh
Sum of electronic and thermal Energies -549.624422 Eh
Sum of electronic and thermal Enthalpies -549.623478 Eh
Sum of electronic and thermal Free Energies -549.676109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3925 1.0860 0.4263 3.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5478 -76.1544 -85.3817 4.5228 6.6129 3.6479

Report data Creative Commons License
This HTML file Creative Commons License