GENERAL INFO

Title: 000205686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O
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: -670.372515612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1199 1.2646 3.9564 4.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4617 -89.0760 -86.5603 4.6153 7.1226 -5.8514

JOB |

Energies

Energy Value Units
SCF Done: -670.372496756 Eh
Zero-point correction 0.316971 Eh
Thermal correction to Energy 0.331538 Eh
Thermal correction to Enthalpy 0.332482 Eh
Thermal correction to Gibbs Free Energy 0.274277 Eh
Sum of electronic and zero-point Energies -670.055525 Eh
Sum of electronic and thermal Energies -670.040959 Eh
Sum of electronic and thermal Enthalpies -670.040014 Eh
Sum of electronic and thermal Free Energies -670.098220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3928 -0.9094 -3.8980 4.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1516 -83.4213 -91.3471 -0.2894 8.0091 3.7551

Report data Creative Commons License
This HTML file Creative Commons License