GENERAL INFO

Title: 000233166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23BrO5
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: -1011.64766923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6405 -1.8456 -1.6688 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8504 -132.5503 -142.7124 -16.7025 3.7078 -0.2929

JOB |

Energies

Energy Value Units
SCF Done: -1011.64760979 Eh
Zero-point correction 0.364864 Eh
Thermal correction to Energy 0.389052 Eh
Thermal correction to Enthalpy 0.389996 Eh
Thermal correction to Gibbs Free Energy 0.306256 Eh
Sum of electronic and zero-point Energies -1011.282746 Eh
Sum of electronic and thermal Energies -1011.258558 Eh
Sum of electronic and thermal Enthalpies -1011.257613 Eh
Sum of electronic and thermal Free Energies -1011.341353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4336 0.8244 1.5107 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4964 -144.0864 -142.7530 7.8192 -5.6442 3.7744

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