GENERAL INFO

Title: 000006618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Br 4 O 2
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: -781.785640022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0234 0.0946 4.0330 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1141 -161.6007 -162.2206 14.2547 -0.3218 0.0822

JOB |

Energies

Energy Value Units
SCF Done: -781.785566639 Eh
Zero-point correction 0.227483 Eh
Thermal correction to Energy 0.249379 Eh
Thermal correction to Enthalpy 0.250324 Eh
Thermal correction to Gibbs Free Energy 0.171518 Eh
Sum of electronic and zero-point Energies -781.558083 Eh
Sum of electronic and thermal Energies -781.536187 Eh
Sum of electronic and thermal Enthalpies -781.535243 Eh
Sum of electronic and thermal Free Energies -781.614049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0017 4.0353 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2535 -164.4650 -159.0927 13.3963 0.0043 -0.0094

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