GENERAL INFO

Title: 000239667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153774
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: -676.559082481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3728 2.8284 -0.2492 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9483 -92.3690 -95.1241 -13.2277 0.4428 -1.9103

JOB |

Energies

Energy Value Units
SCF Done: -676.559029042 Eh
Zero-point correction 0.356449 Eh
Thermal correction to Energy 0.374524 Eh
Thermal correction to Enthalpy 0.375468 Eh
Thermal correction to Gibbs Free Energy 0.310303 Eh
Sum of electronic and zero-point Energies -676.202580 Eh
Sum of electronic and thermal Energies -676.184505 Eh
Sum of electronic and thermal Enthalpies -676.183561 Eh
Sum of electronic and thermal Free Energies -676.248726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1988 -2.6868 -1.4104 4.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8412 -97.2549 -91.8105 -12.9207 -5.5276 2.4413

Report data Creative Commons License
This HTML file Creative Commons License