GENERAL INFO

Title: 000223378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO4
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: -715.860776451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4937 -1.8227 2.2095 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5051 -93.7250 -98.6371 -14.3462 1.3645 0.1058

JOB |

Energies

Energy Value Units
SCF Done: -715.860756781 Eh
Zero-point correction 0.159611 Eh
Thermal correction to Energy 0.173821 Eh
Thermal correction to Enthalpy 0.174765 Eh
Thermal correction to Gibbs Free Energy 0.114569 Eh
Sum of electronic and zero-point Energies -715.701146 Eh
Sum of electronic and thermal Energies -715.686936 Eh
Sum of electronic and thermal Enthalpies -715.685992 Eh
Sum of electronic and thermal Free Energies -715.746188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9124 1.9017 2.8832 4.5179

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7105 -92.1800 -95.8237 -4.0627 13.2876 -4.3968

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