GENERAL INFO

Title: 000280320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12BrNO3
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: -1023.74839210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 -1.8918 -0.5327 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4500 -149.1425 -149.1245 20.4001 1.3001 -5.8812

JOB |

Energies

Energy Value Units
SCF Done: -1023.74832994 Eh
Zero-point correction 0.259209 Eh
Thermal correction to Energy 0.278921 Eh
Thermal correction to Enthalpy 0.279865 Eh
Thermal correction to Gibbs Free Energy 0.209664 Eh
Sum of electronic and zero-point Energies -1023.489120 Eh
Sum of electronic and thermal Energies -1023.469409 Eh
Sum of electronic and thermal Enthalpies -1023.468465 Eh
Sum of electronic and thermal Free Energies -1023.538666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -1.9918 -0.1708 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8901 -143.6058 -147.0535 22.8526 -1.2390 -5.5425

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