GENERAL INFO

Title: 000242148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Br2O4
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: -717.466561699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 -0.8308 -1.2900 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2033 -102.0403 -125.0104 8.0647 10.1270 -0.4546

JOB |

Energies

Energy Value Units
SCF Done: -717.466435015 Eh
Zero-point correction 0.251123 Eh
Thermal correction to Energy 0.270064 Eh
Thermal correction to Enthalpy 0.271009 Eh
Thermal correction to Gibbs Free Energy 0.197078 Eh
Sum of electronic and zero-point Energies -717.215313 Eh
Sum of electronic and thermal Energies -717.196371 Eh
Sum of electronic and thermal Enthalpies -717.195426 Eh
Sum of electronic and thermal Free Energies -717.269357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 -1.0133 -0.9943 1.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1448 -102.1291 -118.4910 10.5477 12.3382 -1.5162

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