GENERAL INFO

Title: 000095180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -557.127761701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9627 3.1689 1.1208 3.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3440 -84.8397 -81.4541 -7.0851 -2.9561 -5.3912

JOB |

Energies

Energy Value Units
SCF Done: -557.127747299 Eh
Zero-point correction 0.303024 Eh
Thermal correction to Energy 0.319049 Eh
Thermal correction to Enthalpy 0.319994 Eh
Thermal correction to Gibbs Free Energy 0.257675 Eh
Sum of electronic and zero-point Energies -556.824723 Eh
Sum of electronic and thermal Energies -556.808698 Eh
Sum of electronic and thermal Enthalpies -556.807754 Eh
Sum of electronic and thermal Free Energies -556.870072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 3.1253 1.1085 3.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8211 -85.7302 -81.4283 -6.7542 -2.8233 -5.5737

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