GENERAL INFO

Title: 000154290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 3 O 7
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: -1032.99145713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1036 -0.6638 -1.3273 1.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7865 -169.3560 -158.8353 -11.1014 4.3280 -6.5682

JOB |

Energies

Energy Value Units
SCF Done: -1032.99142425 Eh
Zero-point correction 0.285579 Eh
Thermal correction to Energy 0.311309 Eh
Thermal correction to Enthalpy 0.312253 Eh
Thermal correction to Gibbs Free Energy 0.220975 Eh
Sum of electronic and zero-point Energies -1032.705845 Eh
Sum of electronic and thermal Energies -1032.680115 Eh
Sum of electronic and thermal Enthalpies -1032.679171 Eh
Sum of electronic and thermal Free Energies -1032.770450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2675 -0.7378 -1.1269 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3503 -171.6704 -156.2551 -7.6900 7.4837 -3.0227

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