GENERAL INFO

Title: 000231210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.849179868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5128 -0.9172 1.5662 2.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3442 -74.4001 -77.0717 -8.0612 2.7867 2.6845

JOB |

Energies

Energy Value Units
SCF Done: -558.849194075 Eh
Zero-point correction 0.272758 Eh
Thermal correction to Energy 0.288058 Eh
Thermal correction to Enthalpy 0.289003 Eh
Thermal correction to Gibbs Free Energy 0.227770 Eh
Sum of electronic and zero-point Energies -558.576436 Eh
Sum of electronic and thermal Energies -558.561136 Eh
Sum of electronic and thermal Enthalpies -558.560191 Eh
Sum of electronic and thermal Free Energies -558.621424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 0.8583 -1.5454 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1862 -73.7225 -77.1770 8.2293 -2.9670 2.6274

Report data Creative Commons License
This HTML file Creative Commons License