GENERAL INFO

Title: 000260742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16BrN
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: -762.598633866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5771 1.6944 0.9173 7.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9354 -123.8413 -130.9582 -7.9002 -1.9676 7.3834

JOB |

Energies

Energy Value Units
SCF Done: -762.598659642 Eh
Zero-point correction 0.284824 Eh
Thermal correction to Energy 0.302143 Eh
Thermal correction to Enthalpy 0.303087 Eh
Thermal correction to Gibbs Free Energy 0.238332 Eh
Sum of electronic and zero-point Energies -762.313835 Eh
Sum of electronic and thermal Energies -762.296517 Eh
Sum of electronic and thermal Enthalpies -762.295573 Eh
Sum of electronic and thermal Free Energies -762.360328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8019 0.5068 0.0753 7.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9716 -115.0030 -135.3609 8.2874 0.9035 -2.2719

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