GENERAL INFO

Title: 000242191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO4
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: -779.548917552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 -1.1389 2.0846 2.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9689 -109.8893 -109.6874 -5.8085 0.0110 -2.4469

JOB |

Energies

Energy Value Units
SCF Done: -779.548919266 Eh
Zero-point correction 0.249406 Eh
Thermal correction to Energy 0.267653 Eh
Thermal correction to Enthalpy 0.268597 Eh
Thermal correction to Gibbs Free Energy 0.197674 Eh
Sum of electronic and zero-point Energies -779.299513 Eh
Sum of electronic and thermal Energies -779.281267 Eh
Sum of electronic and thermal Enthalpies -779.280322 Eh
Sum of electronic and thermal Free Energies -779.351245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1444 2.1591 0.0415 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7422 -103.1813 -113.4299 -2.9908 1.6830 -0.1185

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