GENERAL INFO

Title: 000056136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -479.806832540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0115 0.9782 0.8267 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2945 -63.1748 -69.5972 1.5988 -1.7085 0.4917

JOB |

Energies

Energy Value Units
SCF Done: -479.806853913 Eh
Zero-point correction 0.271799 Eh
Thermal correction to Energy 0.284297 Eh
Thermal correction to Enthalpy 0.285242 Eh
Thermal correction to Gibbs Free Energy 0.233149 Eh
Sum of electronic and zero-point Energies -479.535055 Eh
Sum of electronic and thermal Energies -479.522557 Eh
Sum of electronic and thermal Enthalpies -479.521612 Eh
Sum of electronic and thermal Free Energies -479.573704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9914 -1.0046 -0.8195 1.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1699 -63.2516 -69.6438 -1.7672 1.7070 0.4234

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