GENERAL INFO

Title: 000110990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Br 4 O 4
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: -895.240762246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9393 3.5472 -2.2219 5.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3707 -150.5975 -171.9418 -1.8211 -20.5877 -1.5101

JOB |

Energies

Energy Value Units
SCF Done: -895.240683087 Eh
Zero-point correction 0.253979 Eh
Thermal correction to Energy 0.278121 Eh
Thermal correction to Enthalpy 0.279066 Eh
Thermal correction to Gibbs Free Energy 0.190982 Eh
Sum of electronic and zero-point Energies -894.986704 Eh
Sum of electronic and thermal Energies -894.962562 Eh
Sum of electronic and thermal Enthalpies -894.961617 Eh
Sum of electronic and thermal Free Energies -895.049701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6601 -4.3804 -2.0536 5.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0392 -144.2875 -168.3124 -0.9787 16.6307 -2.4356

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