GENERAL INFO

Title: 000234725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrNO6
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: -1060.11154460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8671 1.7877 5.1119 5.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6266 -136.2027 -129.6948 -1.3095 6.3741 6.9457

JOB |

Energies

Energy Value Units
SCF Done: -1060.11154709 Eh
Zero-point correction 0.261002 Eh
Thermal correction to Energy 0.283738 Eh
Thermal correction to Enthalpy 0.284683 Eh
Thermal correction to Gibbs Free Energy 0.203806 Eh
Sum of electronic and zero-point Energies -1059.850545 Eh
Sum of electronic and thermal Energies -1059.827809 Eh
Sum of electronic and thermal Enthalpies -1059.826864 Eh
Sum of electronic and thermal Free Energies -1059.907741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 3.1504 4.3481 5.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0699 -132.4369 -134.5381 2.7905 9.9992 7.1361

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