GENERAL INFO

Title: 000247155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Br2N2O2
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: -677.771708924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8080 2.3734 -3.0684 6.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4992 -123.8320 -112.4703 -6.5059 -9.4896 -4.5091

JOB |

Energies

Energy Value Units
SCF Done: -677.771753311 Eh
Zero-point correction 0.276500 Eh
Thermal correction to Energy 0.296238 Eh
Thermal correction to Enthalpy 0.297182 Eh
Thermal correction to Gibbs Free Energy 0.220594 Eh
Sum of electronic and zero-point Energies -677.495253 Eh
Sum of electronic and thermal Energies -677.475516 Eh
Sum of electronic and thermal Enthalpies -677.474572 Eh
Sum of electronic and thermal Free Energies -677.551159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9625 -0.3058 -1.5874 6.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1590 -120.6547 -119.4842 0.6297 14.2696 -1.0802

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