GENERAL INFO

Title: 000117705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 O 6
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: -1083.26350551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 -2.3814 2.9777 3.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0168 -144.6467 -133.1615 1.8493 -3.5960 6.5080

JOB |

Energies

Energy Value Units
SCF Done: -1083.26348202 Eh
Zero-point correction 0.304681 Eh
Thermal correction to Energy 0.326534 Eh
Thermal correction to Enthalpy 0.327478 Eh
Thermal correction to Gibbs Free Energy 0.251716 Eh
Sum of electronic and zero-point Energies -1082.958801 Eh
Sum of electronic and thermal Energies -1082.936948 Eh
Sum of electronic and thermal Enthalpies -1082.936004 Eh
Sum of electronic and thermal Free Energies -1083.011766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 -2.6816 -2.7446 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8240 -145.7096 -132.2487 -5.8467 -5.6790 -5.4097

Report data Creative Commons License
This HTML file Creative Commons License