GENERAL INFO

Title: 000265264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO4
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: -715.853569647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1406 -5.0430 0.3199 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8374 -100.0449 -93.1526 7.1562 3.7046 -5.3992

JOB |

Energies

Energy Value Units
SCF Done: -715.853556583 Eh
Zero-point correction 0.159961 Eh
Thermal correction to Energy 0.173936 Eh
Thermal correction to Enthalpy 0.174880 Eh
Thermal correction to Gibbs Free Energy 0.116456 Eh
Sum of electronic and zero-point Energies -715.693596 Eh
Sum of electronic and thermal Energies -715.679621 Eh
Sum of electronic and thermal Enthalpies -715.678677 Eh
Sum of electronic and thermal Free Energies -715.737101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4415 4.5624 0.2519 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7517 -101.8108 -93.1765 9.0560 -1.8625 6.5024

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