GENERAL INFO

Title: 000112926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 10
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: -784.799436067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -2.2676 -0.0018 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1231 -65.4623 -90.0674 0.0022 1.4182 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -784.799437397 Eh
Zero-point correction 0.258652 Eh
Thermal correction to Energy 0.277280 Eh
Thermal correction to Enthalpy 0.278224 Eh
Thermal correction to Gibbs Free Energy 0.210829 Eh
Sum of electronic and zero-point Energies -784.540785 Eh
Sum of electronic and thermal Energies -784.522158 Eh
Sum of electronic and thermal Enthalpies -784.521213 Eh
Sum of electronic and thermal Free Energies -784.588608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 2.2676 0.0021 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1291 -65.7397 -90.0613 -0.0019 -1.4245 -0.0015

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