GENERAL INFO

Title: 000285209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2O3
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: -885.371839830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6283 -3.0775 -0.2868 4.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1082 -115.7910 -114.8809 5.7385 8.8183 -1.1246

JOB |

Energies

Energy Value Units
SCF Done: -885.371712904 Eh
Zero-point correction 0.430802 Eh
Thermal correction to Energy 0.454057 Eh
Thermal correction to Enthalpy 0.455001 Eh
Thermal correction to Gibbs Free Energy 0.371703 Eh
Sum of electronic and zero-point Energies -884.940911 Eh
Sum of electronic and thermal Energies -884.917656 Eh
Sum of electronic and thermal Enthalpies -884.916712 Eh
Sum of electronic and thermal Free Energies -885.000009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3082 2.0299 -0.1894 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1191 -117.7484 -114.8733 1.2569 -7.7701 3.4387

Report data Creative Commons License
This HTML file Creative Commons License