GENERAL INFO

Title: 000142752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 2
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: -598.041756926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9827 0.2745 -3.0347 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2087 -82.3798 -81.1242 0.1011 -12.2465 -0.6994

JOB |

Energies

Energy Value Units
SCF Done: -598.041753150 Eh
Zero-point correction 0.298569 Eh
Thermal correction to Energy 0.315664 Eh
Thermal correction to Enthalpy 0.316608 Eh
Thermal correction to Gibbs Free Energy 0.248737 Eh
Sum of electronic and zero-point Energies -597.743184 Eh
Sum of electronic and thermal Energies -597.726089 Eh
Sum of electronic and thermal Enthalpies -597.725145 Eh
Sum of electronic and thermal Free Energies -597.793016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9595 -2.9591 -0.7873 3.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4342 -81.3525 -82.3872 -12.3915 -2.6571 0.2951

Report data Creative Commons License
This HTML file Creative Commons License