GENERAL INFO

Title: 000258474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2N2O6
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: -1124.39025371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7536 -0.2403 0.0827 6.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3843 -178.4338 -154.6598 -0.5352 0.3108 11.7827

JOB |

Energies

Energy Value Units
SCF Done: -1124.39030220 Eh
Zero-point correction 0.199545 Eh
Thermal correction to Energy 0.221417 Eh
Thermal correction to Enthalpy 0.222361 Eh
Thermal correction to Gibbs Free Energy 0.142616 Eh
Sum of electronic and zero-point Energies -1124.190757 Eh
Sum of electronic and thermal Energies -1124.168885 Eh
Sum of electronic and thermal Enthalpies -1124.167941 Eh
Sum of electronic and thermal Free Energies -1124.247686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7557 -0.0073 0.1931 6.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7977 -149.8096 -183.2723 0.0631 1.1354 0.0991

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