GENERAL INFO

Title: 000070684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 O 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: -354.753280731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4733 -1.7081 0.0219 3.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0017 -57.1790 -47.4750 -4.0549 -0.0421 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -354.753290865 Eh
Zero-point correction 0.058816 Eh
Thermal correction to Energy 0.066436 Eh
Thermal correction to Enthalpy 0.067380 Eh
Thermal correction to Gibbs Free Energy 0.023711 Eh
Sum of electronic and zero-point Energies -354.694475 Eh
Sum of electronic and thermal Energies -354.686855 Eh
Sum of electronic and thermal Enthalpies -354.685911 Eh
Sum of electronic and thermal Free Energies -354.729580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3721 -1.8461 -0.0207 3.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5419 -57.6527 -47.4750 1.4106 -0.0733 -0.0033

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