GENERAL INFO

Title: 000257926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Br2
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: -756.992240714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 0.0027 0.9542 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0843 -147.0063 -137.2804 0.0079 2.4223 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -756.992232402 Eh
Zero-point correction 0.243774 Eh
Thermal correction to Energy 0.260060 Eh
Thermal correction to Enthalpy 0.261005 Eh
Thermal correction to Gibbs Free Energy 0.197175 Eh
Sum of electronic and zero-point Energies -756.748459 Eh
Sum of electronic and thermal Energies -756.732172 Eh
Sum of electronic and thermal Enthalpies -756.731228 Eh
Sum of electronic and thermal Free Energies -756.795058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.6541 -0.7342 3.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0065 -128.4807 -137.4028 0.0004 -0.0006 -3.4817

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