GENERAL INFO

Title: 000285959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178871
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: -643.984424926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0385 3.1640 0.0001 3.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6316 -126.7835 -111.7698 -0.2244 -0.0132 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -643.984425459 Eh
Zero-point correction 0.244328 Eh
Thermal correction to Energy 0.260627 Eh
Thermal correction to Enthalpy 0.261571 Eh
Thermal correction to Gibbs Free Energy 0.197830 Eh
Sum of electronic and zero-point Energies -643.740097 Eh
Sum of electronic and thermal Energies -643.723799 Eh
Sum of electronic and thermal Enthalpies -643.722854 Eh
Sum of electronic and thermal Free Energies -643.786596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 3.1642 -0.0001 3.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6346 -122.4758 -111.7698 -0.0040 -0.0131 -0.0115

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