GENERAL INFO

Title: 000223137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4BrNO4
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: -713.448008064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3032 -0.7701 -0.0030 0.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5555 -89.0354 -93.5760 14.8971 0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -713.448046999 Eh
Zero-point correction 0.115001 Eh
Thermal correction to Energy 0.127165 Eh
Thermal correction to Enthalpy 0.128109 Eh
Thermal correction to Gibbs Free Energy 0.074675 Eh
Sum of electronic and zero-point Energies -713.333046 Eh
Sum of electronic and thermal Energies -713.320882 Eh
Sum of electronic and thermal Enthalpies -713.319938 Eh
Sum of electronic and thermal Free Energies -713.373372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 -0.7021 0.0030 0.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6440 -96.1080 -93.5759 -20.5869 -0.0008 0.0018

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