GENERAL INFO

Title: 000004842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 2 N 2 O 2
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: -676.560126965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0009 0.0053 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9575 -124.7508 -111.7365 -5.0992 3.4006 0.5291

JOB |

Energies

Energy Value Units
SCF Done: -676.560061165 Eh
Zero-point correction 0.256117 Eh
Thermal correction to Energy 0.273784 Eh
Thermal correction to Enthalpy 0.274729 Eh
Thermal correction to Gibbs Free Energy 0.205331 Eh
Sum of electronic and zero-point Energies -676.303944 Eh
Sum of electronic and thermal Energies -676.286277 Eh
Sum of electronic and thermal Enthalpies -676.285333 Eh
Sum of electronic and thermal Free Energies -676.354730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0010 0.0053 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3149 -126.4773 -111.6553 -9.5320 2.6245 0.8037

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