GENERAL INFO

Title: 000091931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3
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: -595.139278808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 2.0959 -3.0828 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1364 -91.2340 -92.2641 0.2918 -3.9382 9.5036

JOB |

Energies

Energy Value Units
SCF Done: -595.139229642 Eh
Zero-point correction 0.301174 Eh
Thermal correction to Energy 0.318528 Eh
Thermal correction to Enthalpy 0.319473 Eh
Thermal correction to Gibbs Free Energy 0.257170 Eh
Sum of electronic and zero-point Energies -594.838056 Eh
Sum of electronic and thermal Energies -594.820701 Eh
Sum of electronic and thermal Enthalpies -594.819757 Eh
Sum of electronic and thermal Free Energies -594.882060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9116 -1.3618 -3.4806 3.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8676 -87.8189 -96.6926 -0.2039 3.9144 -8.7675

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