GENERAL INFO

Title: 000268964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br3N
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: -670.418363662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6442 -0.6500 -0.0004 3.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5155 -137.0981 -132.4392 -6.0598 -0.0023 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -670.418367146 Eh
Zero-point correction 0.181017 Eh
Thermal correction to Energy 0.196689 Eh
Thermal correction to Enthalpy 0.197633 Eh
Thermal correction to Gibbs Free Energy 0.134308 Eh
Sum of electronic and zero-point Energies -670.237351 Eh
Sum of electronic and thermal Energies -670.221678 Eh
Sum of electronic and thermal Enthalpies -670.220734 Eh
Sum of electronic and thermal Free Energies -670.284059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4511 1.3402 0.0001 3.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1267 -132.3585 -132.4391 10.2565 0.0006 -0.0031

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