GENERAL INFO

Title: 000244277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Br2N2O2
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: -756.281814697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3482 1.5332 -0.8056 9.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3672 -125.2475 -134.9404 -1.9762 4.5102 -1.9749

JOB |

Energies

Energy Value Units
SCF Done: -756.281750819 Eh
Zero-point correction 0.334569 Eh
Thermal correction to Energy 0.356101 Eh
Thermal correction to Enthalpy 0.357045 Eh
Thermal correction to Gibbs Free Energy 0.278110 Eh
Sum of electronic and zero-point Energies -755.947182 Eh
Sum of electronic and thermal Energies -755.925650 Eh
Sum of electronic and thermal Enthalpies -755.924705 Eh
Sum of electronic and thermal Free Energies -756.003641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6119 -4.6694 -3.2615 9.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6774 -134.0408 -129.4382 4.8988 -5.5107 5.0186

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