GENERAL INFO

Title: 000212323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17BrN2O2
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: -968.190898353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 -0.8763 0.8841 1.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0992 -126.7669 -158.4929 5.6526 -11.3473 0.7379

JOB |

Energies

Energy Value Units
SCF Done: -968.190834717 Eh
Zero-point correction 0.311449 Eh
Thermal correction to Energy 0.331290 Eh
Thermal correction to Enthalpy 0.332235 Eh
Thermal correction to Gibbs Free Energy 0.261706 Eh
Sum of electronic and zero-point Energies -967.879386 Eh
Sum of electronic and thermal Energies -967.859544 Eh
Sum of electronic and thermal Enthalpies -967.858600 Eh
Sum of electronic and thermal Free Energies -967.929129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5485 1.3053 0.5921 1.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6466 -143.8692 -133.1744 -14.3474 -12.5016 -0.4398

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