GENERAL INFO

Title: 000104273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83175
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: -554.968820443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 -2.9195 0.4802 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0560 -79.2343 -76.9769 2.1960 1.1011 2.4790

JOB |

Energies

Energy Value Units
SCF Done: -554.968804669 Eh
Zero-point correction 0.271687 Eh
Thermal correction to Energy 0.287129 Eh
Thermal correction to Enthalpy 0.288073 Eh
Thermal correction to Gibbs Free Energy 0.227123 Eh
Sum of electronic and zero-point Energies -554.697118 Eh
Sum of electronic and thermal Energies -554.681676 Eh
Sum of electronic and thermal Enthalpies -554.680732 Eh
Sum of electronic and thermal Free Energies -554.741682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1165 -2.7881 -1.0299 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9127 -80.4969 -75.3832 1.1656 1.6748 0.4920

Report data Creative Commons License
This HTML file Creative Commons License