GENERAL INFO

Title: 000244476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO3
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: -473.692593553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5687 -0.5216 1.4152 2.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8593 -66.0646 -74.6903 10.9006 0.6931 -1.3915

JOB |

Energies

Energy Value Units
SCF Done: -473.692579184 Eh
Zero-point correction 0.166229 Eh
Thermal correction to Energy 0.178726 Eh
Thermal correction to Enthalpy 0.179670 Eh
Thermal correction to Gibbs Free Energy 0.123349 Eh
Sum of electronic and zero-point Energies -473.526351 Eh
Sum of electronic and thermal Energies -473.513853 Eh
Sum of electronic and thermal Enthalpies -473.512909 Eh
Sum of electronic and thermal Free Energies -473.569230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5331 -1.5390 0.2969 2.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8285 -70.9690 -69.6766 6.6822 9.1932 4.5927

Report data Creative Commons License
This HTML file Creative Commons License