GENERAL INFO

Title: 000107998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Br 5 O 1
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: -600.464756723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2953 0.7240 -0.0001 0.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0376 -141.6184 -152.3223 -1.3922 -0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -600.464740486 Eh
Zero-point correction 0.109772 Eh
Thermal correction to Energy 0.126565 Eh
Thermal correction to Enthalpy 0.127509 Eh
Thermal correction to Gibbs Free Energy 0.060303 Eh
Sum of electronic and zero-point Energies -600.354969 Eh
Sum of electronic and thermal Energies -600.338176 Eh
Sum of electronic and thermal Enthalpies -600.337232 Eh
Sum of electronic and thermal Free Energies -600.404437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 0.7145 0.0001 0.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9732 -141.6138 -152.3220 0.7933 -0.0003 0.0007

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