GENERAL INFO

Title: 000261128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO3
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: -641.885559900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7451 -1.3094 0.0953 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5202 -86.5248 -91.5502 -9.1316 2.3176 -0.5804

JOB |

Energies

Energy Value Units
SCF Done: -641.885531026 Eh
Zero-point correction 0.178321 Eh
Thermal correction to Energy 0.192078 Eh
Thermal correction to Enthalpy 0.193022 Eh
Thermal correction to Gibbs Free Energy 0.134152 Eh
Sum of electronic and zero-point Energies -641.707210 Eh
Sum of electronic and thermal Energies -641.693453 Eh
Sum of electronic and thermal Enthalpies -641.692509 Eh
Sum of electronic and thermal Free Energies -641.751379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7432 -1.3194 0.0096 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8691 -86.4236 -91.5904 -7.2773 0.0200 -0.0185

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