GENERAL INFO

Title: 000241960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146691
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: -715.926305094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8245 2.7011 2.7931 6.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4792 -94.9379 -96.8641 1.8485 -1.3303 -7.1438

JOB |

Energies

Energy Value Units
SCF Done: -715.926320386 Eh
Zero-point correction 0.159749 Eh
Thermal correction to Energy 0.174266 Eh
Thermal correction to Enthalpy 0.175210 Eh
Thermal correction to Gibbs Free Energy 0.114518 Eh
Sum of electronic and zero-point Energies -715.766571 Eh
Sum of electronic and thermal Energies -715.752054 Eh
Sum of electronic and thermal Enthalpies -715.751110 Eh
Sum of electronic and thermal Free Energies -715.811802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2268 2.4724 -2.2232 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2543 -87.4523 -101.3179 -3.7073 1.1141 2.6880

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