GENERAL INFO

Title: 000246803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO2
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: -598.104231182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 2.3742 -0.0063 2.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4133 -85.3593 -81.2798 -5.2771 0.0175 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -598.104231189 Eh
Zero-point correction 0.298955 Eh
Thermal correction to Energy 0.315878 Eh
Thermal correction to Enthalpy 0.316822 Eh
Thermal correction to Gibbs Free Energy 0.253610 Eh
Sum of electronic and zero-point Energies -597.805276 Eh
Sum of electronic and thermal Energies -597.788353 Eh
Sum of electronic and thermal Enthalpies -597.787409 Eh
Sum of electronic and thermal Free Energies -597.850621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 2.3744 0.0009 2.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4067 -85.3195 -81.2797 5.3647 0.0008 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License