GENERAL INFO

Title: 000102932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Br 1 O 9
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: -1233.84562591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2712 -2.4326 3.7172 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3330 -160.7876 -140.7778 0.9011 4.6324 -8.4763

JOB |

Energies

Energy Value Units
SCF Done: -1233.84553325 Eh
Zero-point correction 0.322197 Eh
Thermal correction to Energy 0.349525 Eh
Thermal correction to Enthalpy 0.350470 Eh
Thermal correction to Gibbs Free Energy 0.260448 Eh
Sum of electronic and zero-point Energies -1233.523337 Eh
Sum of electronic and thermal Energies -1233.496008 Eh
Sum of electronic and thermal Enthalpies -1233.495064 Eh
Sum of electronic and thermal Free Energies -1233.585085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1968 -2.0718 -3.9342 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2115 -160.2205 -141.2424 2.7750 1.8836 8.3705

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