GENERAL INFO

Title: 000045276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 1
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: -691.187323255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 1.6482 3.9570 4.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6521 -89.4689 -105.0687 2.5080 7.9474 0.4797

JOB |

Energies

Energy Value Units
SCF Done: -691.187253802 Eh
Zero-point correction 0.304677 Eh
Thermal correction to Energy 0.321237 Eh
Thermal correction to Enthalpy 0.322181 Eh
Thermal correction to Gibbs Free Energy 0.261075 Eh
Sum of electronic and zero-point Energies -690.882577 Eh
Sum of electronic and thermal Energies -690.866017 Eh
Sum of electronic and thermal Enthalpies -690.865073 Eh
Sum of electronic and thermal Free Energies -690.926179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0853 2.3410 -3.5911 4.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5458 -89.2204 -105.0748 -3.7634 6.4806 1.9657

Report data Creative Commons License
This HTML file Creative Commons License