GENERAL INFO

Title: 000250308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO5
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: -790.968609052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8839 0.4753 1.9000 4.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5896 -101.9678 -105.2134 -0.8662 -9.8955 -1.4062

JOB |

Energies

Energy Value Units
SCF Done: -790.968637384 Eh
Zero-point correction 0.160695 Eh
Thermal correction to Energy 0.176270 Eh
Thermal correction to Enthalpy 0.177214 Eh
Thermal correction to Gibbs Free Energy 0.116709 Eh
Sum of electronic and zero-point Energies -790.807943 Eh
Sum of electronic and thermal Energies -790.792367 Eh
Sum of electronic and thermal Enthalpies -790.791423 Eh
Sum of electronic and thermal Free Energies -790.851929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1604 3.3481 -2.5232 4.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4876 -107.6194 -102.5912 6.7782 0.5524 -9.3476

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