GENERAL INFO

Title: 000091902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 3
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: -473.696696166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7230 0.5137 -2.0290 4.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6219 -61.1149 -75.4090 3.0122 -1.1723 0.3344

JOB |

Energies

Energy Value Units
SCF Done: -473.696633555 Eh
Zero-point correction 0.165720 Eh
Thermal correction to Energy 0.177237 Eh
Thermal correction to Enthalpy 0.178182 Eh
Thermal correction to Gibbs Free Energy 0.124810 Eh
Sum of electronic and zero-point Energies -473.530913 Eh
Sum of electronic and thermal Energies -473.519396 Eh
Sum of electronic and thermal Enthalpies -473.518452 Eh
Sum of electronic and thermal Free Energies -473.571824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3678 0.4753 -2.5833 4.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6594 -61.2963 -75.9293 4.0605 -3.6346 0.2942

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