GENERAL INFO

Title: 000160395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -519.011637409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4680 0.8571 -2.8845 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3374 -78.1861 -75.1709 -10.9570 0.8655 1.9391

JOB |

Energies

Energy Value Units
SCF Done: -519.011635051 Eh
Zero-point correction 0.296322 Eh
Thermal correction to Energy 0.311806 Eh
Thermal correction to Enthalpy 0.312750 Eh
Thermal correction to Gibbs Free Energy 0.251449 Eh
Sum of electronic and zero-point Energies -518.715313 Eh
Sum of electronic and thermal Energies -518.699829 Eh
Sum of electronic and thermal Enthalpies -518.698885 Eh
Sum of electronic and thermal Free Energies -518.760187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4980 0.8256 2.8886 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1606 -78.4201 -75.3557 10.7308 0.5634 -2.0599

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