GENERAL INFO

Title: 000154289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 2 O 5
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: -714.098594726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4360 -1.0238 -1.8633 2.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6950 -121.8730 -107.2800 2.7029 -5.4233 3.7133

JOB |

Energies

Energy Value Units
SCF Done: -714.098459137 Eh
Zero-point correction 0.197940 Eh
Thermal correction to Energy 0.215602 Eh
Thermal correction to Enthalpy 0.216547 Eh
Thermal correction to Gibbs Free Energy 0.144815 Eh
Sum of electronic and zero-point Energies -713.900519 Eh
Sum of electronic and thermal Energies -713.882857 Eh
Sum of electronic and thermal Enthalpies -713.881913 Eh
Sum of electronic and thermal Free Energies -713.953644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1828 0.1183 -2.2737 2.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4834 -107.3498 -108.7259 -15.6050 -1.2517 -1.3156

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