GENERAL INFO

Title: 000241813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrNO3
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: -947.649408892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2437 -4.0703 -1.0568 4.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6045 -133.0165 -141.4030 4.8774 3.9765 -4.9678

JOB |

Energies

Energy Value Units
SCF Done: -947.649401096 Eh
Zero-point correction 0.247559 Eh
Thermal correction to Energy 0.266583 Eh
Thermal correction to Enthalpy 0.267527 Eh
Thermal correction to Gibbs Free Energy 0.196975 Eh
Sum of electronic and zero-point Energies -947.401842 Eh
Sum of electronic and thermal Energies -947.382818 Eh
Sum of electronic and thermal Enthalpies -947.381874 Eh
Sum of electronic and thermal Free Energies -947.452426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -4.2692 0.3157 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9959 -130.1706 -139.2030 -6.5346 3.8033 5.2609

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