GENERAL INFO

Title: 000090490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 4 N 1 O 2
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: -563.524118029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1531 0.0000 0.0001 1.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1017 -129.3299 -121.2549 -0.0015 -0.0011 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -563.524118029 Eh
Zero-point correction 0.072013 Eh
Thermal correction to Energy 0.086235 Eh
Thermal correction to Enthalpy 0.087179 Eh
Thermal correction to Gibbs Free Energy 0.026928 Eh
Sum of electronic and zero-point Energies -563.452105 Eh
Sum of electronic and thermal Energies -563.437883 Eh
Sum of electronic and thermal Enthalpies -563.436939 Eh
Sum of electronic and thermal Free Energies -563.497190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1531 0.0001 1.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3299 -116.5021 -121.2549 0.0006 0.0031 0.0012

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