GENERAL INFO

Title: 000289297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrNO
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: -686.725166590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 -1.6399 0.8493 2.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4713 -106.3242 -115.4931 -3.2024 4.7479 0.3342

JOB |

Energies

Energy Value Units
SCF Done: -686.725217855 Eh
Zero-point correction 0.286705 Eh
Thermal correction to Energy 0.304470 Eh
Thermal correction to Enthalpy 0.305414 Eh
Thermal correction to Gibbs Free Energy 0.238622 Eh
Sum of electronic and zero-point Energies -686.438513 Eh
Sum of electronic and thermal Energies -686.420748 Eh
Sum of electronic and thermal Enthalpies -686.419804 Eh
Sum of electronic and thermal Free Energies -686.486596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0701 1.3589 -0.1757 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0366 -104.5908 -112.6383 -5.4753 -4.2384 -2.4690

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