GENERAL INFO

Title: 000018430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -205.616363599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6870 -3.5269 -0.3469 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6531 -41.2150 -37.5564 -2.2090 -0.1100 -1.0204

JOB |

Energies

Energy Value Units
SCF Done: -205.616366039 Eh
Zero-point correction 0.074270 Eh
Thermal correction to Energy 0.079828 Eh
Thermal correction to Enthalpy 0.080772 Eh
Thermal correction to Gibbs Free Energy 0.043719 Eh
Sum of electronic and zero-point Energies -205.542096 Eh
Sum of electronic and thermal Energies -205.536538 Eh
Sum of electronic and thermal Enthalpies -205.535594 Eh
Sum of electronic and thermal Free Energies -205.572647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2100 3.1571 0.7437 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4466 -40.7344 -38.0502 5.4920 1.3742 -1.6770

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