GENERAL INFO

Title: 000223957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO3
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: -868.319067097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4864 0.1091 -2.2075 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9866 -114.8949 -129.2506 -1.5159 4.0816 -3.0307

JOB |

Energies

Energy Value Units
SCF Done: -868.319089001 Eh
Zero-point correction 0.420569 Eh
Thermal correction to Energy 0.444923 Eh
Thermal correction to Enthalpy 0.445867 Eh
Thermal correction to Gibbs Free Energy 0.362787 Eh
Sum of electronic and zero-point Energies -867.898520 Eh
Sum of electronic and thermal Energies -867.874166 Eh
Sum of electronic and thermal Enthalpies -867.873222 Eh
Sum of electronic and thermal Free Energies -867.956302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 1.7240 -1.5205 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6447 -116.8326 -126.2342 -1.0357 6.1303 5.2259

Report data Creative Commons License
This HTML file Creative Commons License