GENERAL INFO

Title: 000244428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N3O2
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: -745.529427621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7162 -0.1019 -1.8243 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1542 -113.3673 -97.2266 -4.0147 2.1406 -1.4728

JOB |

Energies

Energy Value Units
SCF Done: -745.529365380 Eh
Zero-point correction 0.316500 Eh
Thermal correction to Energy 0.335046 Eh
Thermal correction to Enthalpy 0.335990 Eh
Thermal correction to Gibbs Free Energy 0.267305 Eh
Sum of electronic and zero-point Energies -745.212865 Eh
Sum of electronic and thermal Energies -745.194319 Eh
Sum of electronic and thermal Enthalpies -745.193375 Eh
Sum of electronic and thermal Free Energies -745.262061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7376 -0.2101 1.7821 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0177 -112.4741 -98.2901 3.9525 -1.8014 -4.1346

Report data Creative Commons License
This HTML file Creative Commons License