GENERAL INFO

Title: 000290739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16BrNO3
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: -988.056715197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4479 0.8380 -0.7631 1.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0795 -152.8843 -136.5873 -7.4566 10.4001 4.0407

JOB |

Energies

Energy Value Units
SCF Done: -988.056520653 Eh
Zero-point correction 0.297186 Eh
Thermal correction to Energy 0.317691 Eh
Thermal correction to Enthalpy 0.318635 Eh
Thermal correction to Gibbs Free Energy 0.244030 Eh
Sum of electronic and zero-point Energies -987.759334 Eh
Sum of electronic and thermal Energies -987.738829 Eh
Sum of electronic and thermal Enthalpies -987.737885 Eh
Sum of electronic and thermal Free Energies -987.812491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 -0.7259 -0.8517 1.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7003 -149.0796 -139.1320 -11.0361 -9.4428 -4.0235

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