GENERAL INFO

Title: 000169822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 O 3
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: -765.414847926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5143 5.9642 -1.0920 6.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3819 -110.1784 -90.9929 17.6127 -7.8470 4.4419

JOB |

Energies

Energy Value Units
SCF Done: -765.414826944 Eh
Zero-point correction 0.305173 Eh
Thermal correction to Energy 0.323438 Eh
Thermal correction to Enthalpy 0.324382 Eh
Thermal correction to Gibbs Free Energy 0.255609 Eh
Sum of electronic and zero-point Energies -765.109654 Eh
Sum of electronic and thermal Energies -765.091389 Eh
Sum of electronic and thermal Enthalpies -765.090445 Eh
Sum of electronic and thermal Free Energies -765.159218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4520 -5.8658 1.6326 6.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1703 -109.7866 -92.1016 -17.0378 9.4424 6.3368

Report data Creative Commons License
This HTML file Creative Commons License