GENERAL INFO

Title: 000026969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 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: -204.431267505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7128 -3.0451 0.0030 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2664 -34.3671 -39.6613 0.4803 -0.0100 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -204.431278591 Eh
Zero-point correction 0.050226 Eh
Thermal correction to Energy 0.055633 Eh
Thermal correction to Enthalpy 0.056577 Eh
Thermal correction to Gibbs Free Energy 0.020115 Eh
Sum of electronic and zero-point Energies -204.381053 Eh
Sum of electronic and thermal Energies -204.375646 Eh
Sum of electronic and thermal Enthalpies -204.374702 Eh
Sum of electronic and thermal Free Energies -204.411163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 4.0015 -0.0017 4.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1639 -38.1076 -39.6616 -6.4967 0.0045 0.0106

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