GENERAL INFO

Title: 000245933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11BrO3
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: -473.705444156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 2.4946 -2.1096 3.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6354 -70.1446 -70.6184 -0.1203 0.7567 -1.6823

JOB |

Energies

Energy Value Units
SCF Done: -473.705439688 Eh
Zero-point correction 0.164431 Eh
Thermal correction to Energy 0.176914 Eh
Thermal correction to Enthalpy 0.177858 Eh
Thermal correction to Gibbs Free Energy 0.124627 Eh
Sum of electronic and zero-point Energies -473.541008 Eh
Sum of electronic and thermal Energies -473.528525 Eh
Sum of electronic and thermal Enthalpies -473.527581 Eh
Sum of electronic and thermal Free Energies -473.580812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7880 1.7423 -2.6547 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8641 -68.7531 -69.8173 -1.0194 -0.8822 -2.8140

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