GENERAL INFO

Title: 000006424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 3 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: -271.652651468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7590 -0.1193 -1.3017 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1918 -75.5143 -78.5651 -0.0803 -0.5177 -0.2692

JOB |

Energies

Energy Value Units
SCF Done: -271.652621477 Eh
Zero-point correction 0.101787 Eh
Thermal correction to Energy 0.112409 Eh
Thermal correction to Enthalpy 0.113354 Eh
Thermal correction to Gibbs Free Energy 0.063615 Eh
Sum of electronic and zero-point Energies -271.550834 Eh
Sum of electronic and thermal Energies -271.540212 Eh
Sum of electronic and thermal Enthalpies -271.539268 Eh
Sum of electronic and thermal Free Energies -271.589007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 1.9410 3.4745 3.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4901 -78.1603 -66.1124 0.0337 0.0070 2.5518

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