GENERAL INFO

Title: 000020827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 1 O 2
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: -281.994426339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1335 2.9441 0.9870 5.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7980 -45.2558 -46.6373 0.4973 1.9426 1.7330

JOB |

Energies

Energy Value Units
SCF Done: -281.994453937 Eh
Zero-point correction 0.100895 Eh
Thermal correction to Energy 0.108541 Eh
Thermal correction to Enthalpy 0.109485 Eh
Thermal correction to Gibbs Free Energy 0.067571 Eh
Sum of electronic and zero-point Energies -281.893559 Eh
Sum of electronic and thermal Energies -281.885913 Eh
Sum of electronic and thermal Enthalpies -281.884969 Eh
Sum of electronic and thermal Free Energies -281.926883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1283 -3.0627 0.5530 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3428 -45.2386 -46.9418 3.6744 -2.5808 -1.9438

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