GENERAL INFO

Title: 000079726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 3 O 1
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: -554.934680263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3112 0.7368 -0.2806 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6519 -67.6350 -78.8909 -1.9400 -6.8315 3.1691

JOB |

Energies

Energy Value Units
SCF Done: -554.934684480 Eh
Zero-point correction 0.275603 Eh
Thermal correction to Energy 0.289605 Eh
Thermal correction to Enthalpy 0.290549 Eh
Thermal correction to Gibbs Free Energy 0.232889 Eh
Sum of electronic and zero-point Energies -554.659081 Eh
Sum of electronic and thermal Energies -554.645079 Eh
Sum of electronic and thermal Enthalpies -554.644135 Eh
Sum of electronic and thermal Free Energies -554.701796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 -0.7298 0.2734 2.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9305 -67.5884 -78.9782 1.9856 6.7929 3.1316

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