GENERAL INFO

Title: 000246807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2O2
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: -810.365267751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8949 0.0012 2.7068 2.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4841 -108.1891 -116.0207 -4.9243 -0.1098 -2.0916

JOB |

Energies

Energy Value Units
SCF Done: -810.365184042 Eh
Zero-point correction 0.426994 Eh
Thermal correction to Energy 0.449884 Eh
Thermal correction to Enthalpy 0.450828 Eh
Thermal correction to Gibbs Free Energy 0.370409 Eh
Sum of electronic and zero-point Energies -809.938190 Eh
Sum of electronic and thermal Energies -809.915300 Eh
Sum of electronic and thermal Enthalpies -809.914356 Eh
Sum of electronic and thermal Free Energies -809.994775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7945 0.6195 -2.6673 2.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6257 -107.3171 -117.4349 4.9012 1.0616 -0.6442

Report data Creative Commons License
This HTML file Creative Commons License