GENERAL INFO

Title: 000058287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -517.836782772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5331 -0.4518 0.2483 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9326 -75.2789 -75.1126 -0.3098 1.3801 0.4740

JOB |

Energies

Energy Value Units
SCF Done: -517.836747840 Eh
Zero-point correction 0.275175 Eh
Thermal correction to Energy 0.288115 Eh
Thermal correction to Enthalpy 0.289060 Eh
Thermal correction to Gibbs Free Energy 0.235793 Eh
Sum of electronic and zero-point Energies -517.561573 Eh
Sum of electronic and thermal Energies -517.548632 Eh
Sum of electronic and thermal Enthalpies -517.547688 Eh
Sum of electronic and thermal Free Energies -517.600955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5507 -0.1506 -0.3987 2.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9797 -74.7120 -75.6646 -0.7629 0.9255 -0.1288

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