GENERAL INFO

Title: 000244456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19BrO2
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: -555.568886400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9641 2.1067 0.3101 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6651 -91.3002 -94.9014 5.0746 -0.4336 2.5556

JOB |

Energies

Energy Value Units
SCF Done: -555.568897569 Eh
Zero-point correction 0.273049 Eh
Thermal correction to Energy 0.289459 Eh
Thermal correction to Enthalpy 0.290403 Eh
Thermal correction to Gibbs Free Energy 0.226255 Eh
Sum of electronic and zero-point Energies -555.295848 Eh
Sum of electronic and thermal Energies -555.279439 Eh
Sum of electronic and thermal Enthalpies -555.278495 Eh
Sum of electronic and thermal Free Energies -555.342643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 -1.8582 -0.8223 2.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7142 -87.0105 -97.1229 2.8954 -1.0139 -2.7862

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