GENERAL INFO

Title: 000187309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 2 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: -1246.51733360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6971 -0.0291 1.3615 3.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7613 -156.6930 -167.3706 26.8010 -9.1252 0.5891

JOB |

Energies

Energy Value Units
SCF Done: -1246.51738310 Eh
Zero-point correction 0.312767 Eh
Thermal correction to Energy 0.340394 Eh
Thermal correction to Enthalpy 0.341338 Eh
Thermal correction to Gibbs Free Energy 0.250515 Eh
Sum of electronic and zero-point Energies -1246.204616 Eh
Sum of electronic and thermal Energies -1246.176989 Eh
Sum of electronic and thermal Enthalpies -1246.176045 Eh
Sum of electronic and thermal Free Energies -1246.266868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8090 -0.2064 0.9789 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9426 -148.3884 -165.5083 26.8292 1.2644 -0.3220

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