GENERAL INFO

Title: 000259900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2
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: -644.020292523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0036 4.6359 4.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6371 -116.8661 -130.0012 -8.6780 -0.0076 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -644.020314396 Eh
Zero-point correction 0.251105 Eh
Thermal correction to Energy 0.266630 Eh
Thermal correction to Enthalpy 0.267575 Eh
Thermal correction to Gibbs Free Energy 0.206136 Eh
Sum of electronic and zero-point Energies -643.769209 Eh
Sum of electronic and thermal Energies -643.753684 Eh
Sum of electronic and thermal Enthalpies -643.752740 Eh
Sum of electronic and thermal Free Energies -643.814178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.6352 0.0001 4.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6920 -122.4468 -111.8036 -0.0002 0.5406 -0.0008

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