GENERAL INFO

Title: 000220873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrO6
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: -1007.15675281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5258 -0.7537 1.3669 2.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5097 -130.6300 -133.5563 2.1962 20.8491 3.5045

JOB |

Energies

Energy Value Units
SCF Done: -1007.15673160 Eh
Zero-point correction 0.287843 Eh
Thermal correction to Energy 0.311842 Eh
Thermal correction to Enthalpy 0.312786 Eh
Thermal correction to Gibbs Free Energy 0.228903 Eh
Sum of electronic and zero-point Energies -1006.868889 Eh
Sum of electronic and thermal Energies -1006.844890 Eh
Sum of electronic and thermal Enthalpies -1006.843946 Eh
Sum of electronic and thermal Free Energies -1006.927828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5874 -0.6648 1.3426 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9147 -130.8549 -131.9173 2.1461 21.4102 3.4420

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