GENERAL INFO

Title: 000291261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO3
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: -948.857340838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6250 0.0146 -2.1792 2.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0620 -143.2305 -134.5811 -8.1744 5.4527 5.5140

JOB |

Energies

Energy Value Units
SCF Done: -948.857319103 Eh
Zero-point correction 0.270686 Eh
Thermal correction to Energy 0.290207 Eh
Thermal correction to Enthalpy 0.291152 Eh
Thermal correction to Gibbs Free Energy 0.218884 Eh
Sum of electronic and zero-point Energies -948.586633 Eh
Sum of electronic and thermal Energies -948.567112 Eh
Sum of electronic and thermal Enthalpies -948.566167 Eh
Sum of electronic and thermal Free Energies -948.638435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1797 1.0675 2.2042 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3139 -123.8894 -133.4228 2.3359 -6.3667 -0.8030

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