GENERAL INFO

Title: 000193915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 O 4
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: -740.281289516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3771 -1.8251 -0.5529 3.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7582 -87.8781 -111.2509 -5.6636 1.2556 -6.0481

JOB |

Energies

Energy Value Units
SCF Done: -740.281231956 Eh
Zero-point correction 0.220199 Eh
Thermal correction to Energy 0.237347 Eh
Thermal correction to Enthalpy 0.238292 Eh
Thermal correction to Gibbs Free Energy 0.172213 Eh
Sum of electronic and zero-point Energies -740.061033 Eh
Sum of electronic and thermal Energies -740.043885 Eh
Sum of electronic and thermal Enthalpies -740.042940 Eh
Sum of electronic and thermal Free Energies -740.109019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0310 2.0999 -1.2034 3.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5665 -89.8400 -109.6509 -3.2278 -5.0115 9.4213

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