GENERAL INFO

Title: 000044087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -625.940702719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8251 -0.6463 -0.9664 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7941 -92.5018 -95.8487 -12.9844 4.9300 -1.8589

JOB |

Energies

Energy Value Units
SCF Done: -625.940667766 Eh
Zero-point correction 0.190287 Eh
Thermal correction to Energy 0.204301 Eh
Thermal correction to Enthalpy 0.205245 Eh
Thermal correction to Gibbs Free Energy 0.145429 Eh
Sum of electronic and zero-point Energies -625.750381 Eh
Sum of electronic and thermal Energies -625.736366 Eh
Sum of electronic and thermal Enthalpies -625.735422 Eh
Sum of electronic and thermal Free Energies -625.795238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5662 -1.3896 -1.1538 3.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9723 -89.6471 -96.4107 -12.3652 5.1690 -2.7089

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