GENERAL INFO

Title: 000193831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.466406350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0466 -0.8472 -0.7946 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1958 -65.5215 -65.9613 -0.0479 0.1450 4.6482

JOB |

Energies

Energy Value Units
SCF Done: -519.466380366 Eh
Zero-point correction 0.310596 Eh
Thermal correction to Energy 0.325452 Eh
Thermal correction to Enthalpy 0.326396 Eh
Thermal correction to Gibbs Free Energy 0.268380 Eh
Sum of electronic and zero-point Energies -519.155785 Eh
Sum of electronic and thermal Energies -519.140928 Eh
Sum of electronic and thermal Enthalpies -519.139984 Eh
Sum of electronic and thermal Free Energies -519.198000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5278 0.9373 -0.0122 7.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3996 -60.9073 -70.1531 -2.8429 2.5498 0.7026

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