GENERAL INFO

Title: 000086281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53682
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: -600.466580485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3591 -1.0795 0.0001 1.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -141.3766 -152.3358 0.0102 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -600.466581183 Eh
Zero-point correction 0.109719 Eh
Thermal correction to Energy 0.126495 Eh
Thermal correction to Enthalpy 0.127439 Eh
Thermal correction to Gibbs Free Energy 0.060352 Eh
Sum of electronic and zero-point Energies -600.356862 Eh
Sum of electronic and thermal Energies -600.340086 Eh
Sum of electronic and thermal Enthalpies -600.339142 Eh
Sum of electronic and thermal Free Energies -600.406229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 -1.0807 -0.0001 1.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5020 -140.2778 -152.3358 -0.0192 -0.0003 -0.0001

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