GENERAL INFO

Title: 000277964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14Br2
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: -948.485641899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0003 0.0018 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3620 -154.8514 -180.6290 3.5597 -5.3993 13.8513

JOB |

Energies

Energy Value Units
SCF Done: -948.485627096 Eh
Zero-point correction 0.297260 Eh
Thermal correction to Energy 0.317199 Eh
Thermal correction to Enthalpy 0.318143 Eh
Thermal correction to Gibbs Free Energy 0.246895 Eh
Sum of electronic and zero-point Energies -948.188367 Eh
Sum of electronic and thermal Energies -948.168428 Eh
Sum of electronic and thermal Enthalpies -948.167484 Eh
Sum of electronic and thermal Free Energies -948.238732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0006 -0.0015 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7501 -162.6679 -170.4239 -9.6782 -7.7775 -17.6248

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