GENERAL INFO

Title: 000092137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60198
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: -196.539500990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8035 1.7539 -1.5777 2.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3032 -74.7313 -67.4028 1.8856 0.8572 -1.2502

JOB |

Energies

Energy Value Units
SCF Done: -196.539560732 Eh
Zero-point correction 0.101207 Eh
Thermal correction to Energy 0.110556 Eh
Thermal correction to Enthalpy 0.111500 Eh
Thermal correction to Gibbs Free Energy 0.063412 Eh
Sum of electronic and zero-point Energies -196.438353 Eh
Sum of electronic and thermal Energies -196.429005 Eh
Sum of electronic and thermal Enthalpies -196.428060 Eh
Sum of electronic and thermal Free Energies -196.476148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2392 -1.7176 1.7898 2.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4015 -72.7710 -66.1979 -0.5667 0.3191 -0.9456

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