GENERAL INFO

Title: 000093382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 O 5
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: -751.679222569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0404 -4.5888 -1.4623 5.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3295 -99.7988 -96.5638 13.6727 8.3445 -1.5950

JOB |

Energies

Energy Value Units
SCF Done: -751.679249508 Eh
Zero-point correction 0.133143 Eh
Thermal correction to Energy 0.147795 Eh
Thermal correction to Enthalpy 0.148739 Eh
Thermal correction to Gibbs Free Energy 0.088363 Eh
Sum of electronic and zero-point Energies -751.546106 Eh
Sum of electronic and thermal Energies -751.531455 Eh
Sum of electronic and thermal Enthalpies -751.530510 Eh
Sum of electronic and thermal Free Energies -751.590887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5819 3.3743 -0.2376 5.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3255 -89.0970 -96.3032 -22.7907 0.2485 0.2427

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