GENERAL INFO

Title: 000275815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Br2
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: -834.276145427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0757 -0.9582 -0.0588 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2460 -161.2846 -143.6681 -8.2904 5.6462 0.8366

JOB |

Energies

Energy Value Units
SCF Done: -834.276226053 Eh
Zero-point correction 0.277076 Eh
Thermal correction to Energy 0.296462 Eh
Thermal correction to Enthalpy 0.297406 Eh
Thermal correction to Gibbs Free Energy 0.225189 Eh
Sum of electronic and zero-point Energies -833.999150 Eh
Sum of electronic and thermal Energies -833.979764 Eh
Sum of electronic and thermal Enthalpies -833.978820 Eh
Sum of electronic and thermal Free Energies -834.051038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3971 -0.1433 0.3292 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8273 -136.8955 -144.3900 13.2840 0.3089 -5.1737

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