GENERAL INFO

Title: 000154390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 3
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: -500.968779422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5873 -1.4347 -0.0004 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2049 -113.3135 -110.0490 0.9272 0.0015 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -500.968787015 Eh
Zero-point correction 0.147162 Eh
Thermal correction to Energy 0.160217 Eh
Thermal correction to Enthalpy 0.161161 Eh
Thermal correction to Gibbs Free Energy 0.103535 Eh
Sum of electronic and zero-point Energies -500.821625 Eh
Sum of electronic and thermal Energies -500.808570 Eh
Sum of electronic and thermal Enthalpies -500.807626 Eh
Sum of electronic and thermal Free Energies -500.865252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5744 -1.4398 -0.0001 1.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3208 -112.3438 -110.0490 0.8766 0.0004 -0.0023

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