GENERAL INFO

Title: 000288427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrNO6
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: -1020.84015725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0940 -0.9705 5.5267 7.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8341 -111.5345 -139.5480 -2.4754 3.2845 -3.4513

JOB |

Energies

Energy Value Units
SCF Done: -1020.84016734 Eh
Zero-point correction 0.234044 Eh
Thermal correction to Energy 0.254889 Eh
Thermal correction to Enthalpy 0.255833 Eh
Thermal correction to Gibbs Free Energy 0.181623 Eh
Sum of electronic and zero-point Energies -1020.606123 Eh
Sum of electronic and thermal Energies -1020.585279 Eh
Sum of electronic and thermal Enthalpies -1020.584334 Eh
Sum of electronic and thermal Free Energies -1020.658545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3574 0.8594 -5.2915 7.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3155 -111.6550 -139.8125 1.3753 -0.7240 -4.3560

Report data Creative Commons License
This HTML file Creative Commons License