GENERAL INFO

Title: 000035105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Br 1 N 5
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: -638.894733898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -6.1203 0.0058 6.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9841 -110.6976 -101.1698 0.5451 -0.0213 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -638.894729504 Eh
Zero-point correction 0.252411 Eh
Thermal correction to Energy 0.269326 Eh
Thermal correction to Enthalpy 0.270270 Eh
Thermal correction to Gibbs Free Energy 0.206279 Eh
Sum of electronic and zero-point Energies -638.642319 Eh
Sum of electronic and thermal Energies -638.625403 Eh
Sum of electronic and thermal Enthalpies -638.624459 Eh
Sum of electronic and thermal Free Energies -638.688451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1214 0.0020 0.0049 6.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7581 -82.9852 -101.1587 -0.0056 0.0015 0.4467

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