GENERAL INFO

Title: 000112468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -196.535329825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0580 -0.3577 1.3675 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8110 -68.5507 -71.0791 -4.0399 -1.3457 0.8588

JOB |

Energies

Energy Value Units
SCF Done: -196.535292780 Eh
Zero-point correction 0.100226 Eh
Thermal correction to Energy 0.109845 Eh
Thermal correction to Enthalpy 0.110789 Eh
Thermal correction to Gibbs Free Energy 0.062862 Eh
Sum of electronic and zero-point Energies -196.435067 Eh
Sum of electronic and thermal Energies -196.425448 Eh
Sum of electronic and thermal Enthalpies -196.424504 Eh
Sum of electronic and thermal Free Energies -196.472431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -1.3739 0.3340 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6531 -70.6305 -66.6090 0.4485 -0.5849 0.9654

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