GENERAL INFO

Title: 000241588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146386
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: -717.465002114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0041 3.4405 3.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7195 -119.8347 -115.3987 -11.9407 0.0140 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -717.464998287 Eh
Zero-point correction 0.249973 Eh
Thermal correction to Energy 0.269818 Eh
Thermal correction to Enthalpy 0.270762 Eh
Thermal correction to Gibbs Free Energy 0.195141 Eh
Sum of electronic and zero-point Energies -717.215025 Eh
Sum of electronic and thermal Energies -717.195181 Eh
Sum of electronic and thermal Enthalpies -717.194237 Eh
Sum of electronic and thermal Free Energies -717.269857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.0005 3.4401 3.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8785 -105.6785 -114.7029 -12.4948 0.0012 0.0008

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