GENERAL INFO

Title: 000007279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -157.279072440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.9237 1.0580 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5596 -63.5023 -63.3113 0.0008 -0.0004 1.5234

JOB |

Energies

Energy Value Units
SCF Done: -157.279044486 Eh
Zero-point correction 0.073879 Eh
Thermal correction to Energy 0.081789 Eh
Thermal correction to Enthalpy 0.082733 Eh
Thermal correction to Gibbs Free Energy 0.036911 Eh
Sum of electronic and zero-point Energies -157.205166 Eh
Sum of electronic and thermal Energies -157.197256 Eh
Sum of electronic and thermal Enthalpies -157.196312 Eh
Sum of electronic and thermal Free Energies -157.242133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4260 1.9448 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5588 -63.2755 -61.5240 0.0001 0.0000 -2.1505

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