GENERAL INFO

Title: 000278290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrNO6
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: -1133.67764539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3079 1.6738 0.6215 1.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9796 -156.7963 -141.0786 15.1309 2.4669 -0.7845

JOB |

Energies

Energy Value Units
SCF Done: -1133.67764084 Eh
Zero-point correction 0.228695 Eh
Thermal correction to Energy 0.249048 Eh
Thermal correction to Enthalpy 0.249992 Eh
Thermal correction to Gibbs Free Energy 0.176055 Eh
Sum of electronic and zero-point Energies -1133.448946 Eh
Sum of electronic and thermal Energies -1133.428593 Eh
Sum of electronic and thermal Enthalpies -1133.427649 Eh
Sum of electronic and thermal Free Energies -1133.501586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 -1.5561 -0.9254 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3388 -151.9434 -141.9878 -20.6086 -6.1395 -3.2182

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