GENERAL INFO

Title: 000270791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Br2
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: -798.650025962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0402 3.4768 0.0912 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2849 -145.8273 -157.3198 -9.2422 3.5273 -1.8504

JOB |

Energies

Energy Value Units
SCF Done: -798.649967687 Eh
Zero-point correction 0.315630 Eh
Thermal correction to Energy 0.336448 Eh
Thermal correction to Enthalpy 0.337392 Eh
Thermal correction to Gibbs Free Energy 0.262958 Eh
Sum of electronic and zero-point Energies -798.334337 Eh
Sum of electronic and thermal Energies -798.313520 Eh
Sum of electronic and thermal Enthalpies -798.312575 Eh
Sum of electronic and thermal Free Energies -798.387010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3617 -2.7673 -1.9150 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2860 -150.4481 -145.8093 -1.8124 -10.0220 8.4814

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