GENERAL INFO

Title: 000115532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -841.548745630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 -0.3063 -0.0369 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4127 -104.5661 -117.0734 -1.3636 -0.1767 -3.1317

JOB |

Energies

Energy Value Units
SCF Done: -841.548617145 Eh
Zero-point correction 0.317670 Eh
Thermal correction to Energy 0.336150 Eh
Thermal correction to Enthalpy 0.337094 Eh
Thermal correction to Gibbs Free Energy 0.271927 Eh
Sum of electronic and zero-point Energies -841.230947 Eh
Sum of electronic and thermal Energies -841.212467 Eh
Sum of electronic and thermal Enthalpies -841.211523 Eh
Sum of electronic and thermal Free Energies -841.276690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7233 -0.1702 -0.0664 1.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3528 -104.4943 -117.4318 -2.3597 -0.1360 -2.2656

Report data Creative Commons License
This HTML file Creative Commons License