GENERAL INFO

Title: 000258294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21BrN2O9
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: -1420.56994477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7006 0.9662 -1.7021 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9539 -162.8078 -175.4084 2.4251 -13.1963 -0.9696

JOB |

Energies

Energy Value Units
SCF Done: -1420.56979316 Eh
Zero-point correction 0.368772 Eh
Thermal correction to Energy 0.398812 Eh
Thermal correction to Enthalpy 0.399756 Eh
Thermal correction to Gibbs Free Energy 0.303685 Eh
Sum of electronic and zero-point Energies -1420.201021 Eh
Sum of electronic and thermal Energies -1420.170982 Eh
Sum of electronic and thermal Enthalpies -1420.170037 Eh
Sum of electronic and thermal Free Energies -1420.266108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7620 1.7225 -0.8786 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0673 -164.7318 -174.7014 7.6388 -10.6448 5.8353

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