GENERAL INFO

Title: 000214588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O3
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: -842.681769338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1546 -3.4008 0.5296 4.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0834 -106.8661 -113.9111 -1.1421 -4.2864 -0.8457

JOB |

Energies

Energy Value Units
SCF Done: -842.681753144 Eh
Zero-point correction 0.340580 Eh
Thermal correction to Energy 0.359420 Eh
Thermal correction to Enthalpy 0.360364 Eh
Thermal correction to Gibbs Free Energy 0.292359 Eh
Sum of electronic and zero-point Energies -842.341173 Eh
Sum of electronic and thermal Energies -842.322333 Eh
Sum of electronic and thermal Enthalpies -842.321389 Eh
Sum of electronic and thermal Free Energies -842.389394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2823 3.3533 0.1888 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8819 -107.3502 -114.1356 -1.5654 4.0194 0.2179

Report data Creative Commons License
This HTML file Creative Commons License