GENERAL INFO

Title: 000276544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Br2N
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: -696.883904787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7302 0.0000 -0.0096 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5913 -134.5620 -123.2286 0.0017 -3.5622 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -696.883907517 Eh
Zero-point correction 0.219088 Eh
Thermal correction to Energy 0.234989 Eh
Thermal correction to Enthalpy 0.235933 Eh
Thermal correction to Gibbs Free Energy 0.173527 Eh
Sum of electronic and zero-point Energies -696.664820 Eh
Sum of electronic and thermal Energies -696.648919 Eh
Sum of electronic and thermal Enthalpies -696.647974 Eh
Sum of electronic and thermal Free Energies -696.710380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7302 0.0000 -0.0004 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4292 -134.5622 -123.3239 -0.0028 -3.3171 0.0087

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