GENERAL INFO

Title: 000259927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Br2NO
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: -734.027056178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4894 -1.3208 0.0001 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0819 -108.7134 -133.1398 5.4812 0.0049 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -734.027007574 Eh
Zero-point correction 0.217485 Eh
Thermal correction to Energy 0.234068 Eh
Thermal correction to Enthalpy 0.235012 Eh
Thermal correction to Gibbs Free Energy 0.170079 Eh
Sum of electronic and zero-point Energies -733.809523 Eh
Sum of electronic and thermal Energies -733.792939 Eh
Sum of electronic and thermal Enthalpies -733.791995 Eh
Sum of electronic and thermal Free Energies -733.856928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7013 0.4694 0.0011 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8389 -108.6607 -133.1410 -7.7248 0.0028 0.0020

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