GENERAL INFO

Title: 000238771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O5
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: -788.940466402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0354 0.4261 -2.7718 4.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0446 -114.8814 -117.6355 -0.8952 -6.9808 -0.2249

JOB |

Energies

Energy Value Units
SCF Done: -788.940449781 Eh
Zero-point correction 0.184180 Eh
Thermal correction to Energy 0.203781 Eh
Thermal correction to Enthalpy 0.204725 Eh
Thermal correction to Gibbs Free Energy 0.133144 Eh
Sum of electronic and zero-point Energies -788.756270 Eh
Sum of electronic and thermal Energies -788.736669 Eh
Sum of electronic and thermal Enthalpies -788.735725 Eh
Sum of electronic and thermal Free Energies -788.807306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8836 3.9999 2.7143 4.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4469 -96.8090 -117.6464 -3.1053 0.6476 -6.0638

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