GENERAL INFO

Title: 000094187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -474.847185763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 1.5438 4.0720 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7331 -66.1133 -72.3618 -4.9656 2.8833 -1.7855

JOB |

Energies

Energy Value Units
SCF Done: -474.847210222 Eh
Zero-point correction 0.186813 Eh
Thermal correction to Energy 0.200205 Eh
Thermal correction to Enthalpy 0.201149 Eh
Thermal correction to Gibbs Free Energy 0.145124 Eh
Sum of electronic and zero-point Energies -474.660397 Eh
Sum of electronic and thermal Energies -474.647005 Eh
Sum of electronic and thermal Enthalpies -474.646061 Eh
Sum of electronic and thermal Free Energies -474.702087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 3.7321 2.1748 4.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2045 -66.5284 -67.9461 -1.6136 5.3844 -1.8601

Report data Creative Commons License
This HTML file Creative Commons License