GENERAL INFO

Title: 000296279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.421909506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1169 4.3898 -4.0715 5.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3217 -98.2311 -108.2424 -0.0245 0.2673 8.6175

JOB |

Energies

Energy Value Units
SCF Done: -713.421904439 Eh
Zero-point correction 0.336054 Eh
Thermal correction to Energy 0.355742 Eh
Thermal correction to Enthalpy 0.356686 Eh
Thermal correction to Gibbs Free Energy 0.286569 Eh
Sum of electronic and zero-point Energies -713.085851 Eh
Sum of electronic and thermal Energies -713.066163 Eh
Sum of electronic and thermal Enthalpies -713.065219 Eh
Sum of electronic and thermal Free Energies -713.135336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 4.1503 -4.3160 5.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3244 -98.0919 -109.6329 0.0045 0.2245 8.6263

Report data Creative Commons License
This HTML file Creative Commons License