GENERAL INFO

Title: 000008256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -191.938457992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2770 -0.0154 -1.1051 1.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9587 -60.7241 -58.3698 0.0162 -0.1174 0.0275

JOB |

Energies

Energy Value Units
SCF Done: -191.938445651 Eh
Zero-point correction 0.024949 Eh
Thermal correction to Energy 0.032546 Eh
Thermal correction to Enthalpy 0.033491 Eh
Thermal correction to Gibbs Free Energy -0.010622 Eh
Sum of electronic and zero-point Energies -191.913497 Eh
Sum of electronic and thermal Energies -191.905899 Eh
Sum of electronic and thermal Enthalpies -191.904955 Eh
Sum of electronic and thermal Free Energies -191.949068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6530 0.0131 -0.3450 1.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3243 -60.7242 -64.9575 -0.0130 -5.6394 0.0279

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