GENERAL INFO

Title: 000233582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H2BrNO3
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: -446.778805921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7705 -3.0055 0.0011 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6068 -58.1964 -59.6908 0.8719 -0.0040 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -446.778789031 Eh
Zero-point correction 0.059313 Eh
Thermal correction to Energy 0.067057 Eh
Thermal correction to Enthalpy 0.068001 Eh
Thermal correction to Gibbs Free Energy 0.024961 Eh
Sum of electronic and zero-point Energies -446.719476 Eh
Sum of electronic and thermal Energies -446.711732 Eh
Sum of electronic and thermal Enthalpies -446.710788 Eh
Sum of electronic and thermal Free Energies -446.753828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1589 3.8068 0.0011 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5448 -57.5398 -59.6908 4.9945 0.0048 -0.0012

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