GENERAL INFO

Title: 000292977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Br2N2O8
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: -1273.50917397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0009 -2.2318 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5349 -177.8519 -176.8648 12.5524 0.0028 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1273.50916270 Eh
Zero-point correction 0.185872 Eh
Thermal correction to Energy 0.209784 Eh
Thermal correction to Enthalpy 0.210728 Eh
Thermal correction to Gibbs Free Energy 0.128093 Eh
Sum of electronic and zero-point Energies -1273.323290 Eh
Sum of electronic and thermal Energies -1273.299379 Eh
Sum of electronic and thermal Enthalpies -1273.298434 Eh
Sum of electronic and thermal Free Energies -1273.381070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0008 -2.2318 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3145 -178.0729 -178.8604 12.1726 0.0023 -0.0013

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