GENERAL INFO

Title: 000012308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -206.855417224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5208 -2.9079 -0.0544 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7617 -40.9191 -40.6814 3.5478 0.0378 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -206.855421752 Eh
Zero-point correction 0.097170 Eh
Thermal correction to Energy 0.103926 Eh
Thermal correction to Enthalpy 0.104870 Eh
Thermal correction to Gibbs Free Energy 0.065012 Eh
Sum of electronic and zero-point Energies -206.758252 Eh
Sum of electronic and thermal Energies -206.751496 Eh
Sum of electronic and thermal Enthalpies -206.750552 Eh
Sum of electronic and thermal Free Energies -206.790410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7537 2.6888 -0.0007 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0868 -41.1547 -40.6811 6.8038 -0.0070 0.0027

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