GENERAL INFO

Title: 000105131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -166.399121012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9600 -1.5356 -1.1696 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6694 -31.0536 -31.9047 -0.5602 -1.5052 -0.4307

JOB |

Energies

Energy Value Units
SCF Done: -166.399145987 Eh
Zero-point correction 0.045620 Eh
Thermal correction to Energy 0.050400 Eh
Thermal correction to Enthalpy 0.051344 Eh
Thermal correction to Gibbs Free Energy 0.016236 Eh
Sum of electronic and zero-point Energies -166.353526 Eh
Sum of electronic and thermal Energies -166.348746 Eh
Sum of electronic and thermal Enthalpies -166.347802 Eh
Sum of electronic and thermal Free Energies -166.382910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7736 1.3909 1.4542 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9475 -30.9371 -32.1184 2.6377 3.2424 -0.3658

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