GENERAL INFO

Title: 000126933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Br 1 O 11
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: -1461.47011612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7218 -0.3176 -1.1748 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4607 -162.3582 -176.2173 -7.4241 11.1296 9.4381

JOB |

Energies

Energy Value Units
SCF Done: -1461.46997449 Eh
Zero-point correction 0.368418 Eh
Thermal correction to Energy 0.397944 Eh
Thermal correction to Enthalpy 0.398888 Eh
Thermal correction to Gibbs Free Energy 0.302597 Eh
Sum of electronic and zero-point Energies -1461.101556 Eh
Sum of electronic and thermal Energies -1461.072030 Eh
Sum of electronic and thermal Enthalpies -1461.071086 Eh
Sum of electronic and thermal Free Energies -1461.167377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2753 1.7084 1.6088 4.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8067 -160.1397 -176.5780 -5.8792 13.9466 0.1515

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