GENERAL INFO

Title: 000252585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO2
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: -676.604034576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4841 -0.2039 -1.9862 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6458 -93.2976 -98.9093 -3.4394 1.0872 1.4658

JOB |

Energies

Energy Value Units
SCF Done: -676.604043257 Eh
Zero-point correction 0.353466 Eh
Thermal correction to Energy 0.372863 Eh
Thermal correction to Enthalpy 0.373807 Eh
Thermal correction to Gibbs Free Energy 0.306559 Eh
Sum of electronic and zero-point Energies -676.250577 Eh
Sum of electronic and thermal Energies -676.231180 Eh
Sum of electronic and thermal Enthalpies -676.230236 Eh
Sum of electronic and thermal Free Energies -676.297484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 0.2126 -1.9932 2.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7423 -93.1547 -98.9623 -3.5534 -0.9291 -1.5652

Report data Creative Commons License
This HTML file Creative Commons License