GENERAL INFO

Title: 000244925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO4
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: -753.998972184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6203 2.2779 -0.0063 2.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1449 -106.1621 -101.9182 -27.0461 0.0274 -0.0301

JOB |

Energies

Energy Value Units
SCF Done: -753.998971728 Eh
Zero-point correction 0.165560 Eh
Thermal correction to Energy 0.180656 Eh
Thermal correction to Enthalpy 0.181601 Eh
Thermal correction to Gibbs Free Energy 0.119707 Eh
Sum of electronic and zero-point Energies -753.833412 Eh
Sum of electronic and thermal Energies -753.818315 Eh
Sum of electronic and thermal Enthalpies -753.817371 Eh
Sum of electronic and thermal Free Energies -753.879265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8006 2.1383 0.0050 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4610 -101.0581 -101.9185 24.2891 -0.0115 0.0003

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