GENERAL INFO

Title: 000294567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO2
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: -668.550466286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 -2.2538 0.6952 2.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8528 -105.3315 -107.6881 3.6493 -4.7727 3.9212

JOB |

Energies

Energy Value Units
SCF Done: -668.550401119 Eh
Zero-point correction 0.269432 Eh
Thermal correction to Energy 0.285875 Eh
Thermal correction to Enthalpy 0.286819 Eh
Thermal correction to Gibbs Free Energy 0.222417 Eh
Sum of electronic and zero-point Energies -668.280969 Eh
Sum of electronic and thermal Energies -668.264527 Eh
Sum of electronic and thermal Enthalpies -668.263582 Eh
Sum of electronic and thermal Free Energies -668.327984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 -1.5981 1.7262 2.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8255 -108.7445 -103.3456 -5.4232 1.6680 0.9089

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