GENERAL INFO

Title: 000113923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 3
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: -473.664426308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7315 0.9376 -3.7670 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2456 -68.6112 -76.8922 -5.7496 -2.4751 -1.3415

JOB |

Energies

Energy Value Units
SCF Done: -473.664364200 Eh
Zero-point correction 0.165092 Eh
Thermal correction to Energy 0.177605 Eh
Thermal correction to Enthalpy 0.178549 Eh
Thermal correction to Gibbs Free Energy 0.123702 Eh
Sum of electronic and zero-point Energies -473.499272 Eh
Sum of electronic and thermal Energies -473.486759 Eh
Sum of electronic and thermal Enthalpies -473.485815 Eh
Sum of electronic and thermal Free Energies -473.540662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1519 3.8603 -0.8265 3.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0245 -69.5719 -69.3828 -1.6457 -6.5714 -2.7672

Report data Creative Commons License
This HTML file Creative Commons License