GENERAL INFO

Title: 000228695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23BrO2
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: -634.078881921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8144 -1.3995 1.9272 2.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1949 -107.3345 -107.4230 5.9719 -6.6044 -0.9856

JOB |

Energies

Energy Value Units
SCF Done: -634.078753036 Eh
Zero-point correction 0.329576 Eh
Thermal correction to Energy 0.349282 Eh
Thermal correction to Enthalpy 0.350226 Eh
Thermal correction to Gibbs Free Energy 0.274562 Eh
Sum of electronic and zero-point Energies -633.749177 Eh
Sum of electronic and thermal Energies -633.729471 Eh
Sum of electronic and thermal Enthalpies -633.728527 Eh
Sum of electronic and thermal Free Energies -633.804191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0572 -1.7231 -1.4991 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5734 -102.4125 -108.1255 -5.9333 -3.2475 2.2623

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