GENERAL INFO

Title: 000208890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Br 2 O 4
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: -756.717788516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 3.6648 0.0410 3.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6145 -127.4879 -125.3067 -0.1151 14.4701 0.0315

JOB |

Energies

Energy Value Units
SCF Done: -756.717803472 Eh
Zero-point correction 0.277945 Eh
Thermal correction to Energy 0.299037 Eh
Thermal correction to Enthalpy 0.299981 Eh
Thermal correction to Gibbs Free Energy 0.220176 Eh
Sum of electronic and zero-point Energies -756.439858 Eh
Sum of electronic and thermal Energies -756.418767 Eh
Sum of electronic and thermal Enthalpies -756.417823 Eh
Sum of electronic and thermal Free Energies -756.497628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -3.6654 0.0009 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8796 -118.2882 -129.0430 0.0024 -10.8698 -0.0041

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