GENERAL INFO

Title: 000282559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Br2O
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: -677.490895968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2414 3.9417 -1.0912 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2574 -115.5600 -128.2670 2.5601 3.7322 3.1301

JOB |

Energies

Energy Value Units
SCF Done: -677.490854937 Eh
Zero-point correction 0.179547 Eh
Thermal correction to Energy 0.194322 Eh
Thermal correction to Enthalpy 0.195266 Eh
Thermal correction to Gibbs Free Energy 0.135410 Eh
Sum of electronic and zero-point Energies -677.311308 Eh
Sum of electronic and thermal Energies -677.296533 Eh
Sum of electronic and thermal Enthalpies -677.295589 Eh
Sum of electronic and thermal Free Energies -677.355444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0976 2.5331 -1.5018 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3334 -109.0981 -127.2545 1.7377 5.5040 6.7257

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