GENERAL INFO

Title: 000261946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O
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: -770.857967768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4451 1.0082 0.2840 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0905 -106.1933 -108.2103 3.9537 3.2543 0.0734

JOB |

Energies

Energy Value Units
SCF Done: -770.857819967 Eh
Zero-point correction 0.393462 Eh
Thermal correction to Energy 0.409222 Eh
Thermal correction to Enthalpy 0.410166 Eh
Thermal correction to Gibbs Free Energy 0.351427 Eh
Sum of electronic and zero-point Energies -770.464357 Eh
Sum of electronic and thermal Energies -770.448598 Eh
Sum of electronic and thermal Enthalpies -770.447654 Eh
Sum of electronic and thermal Free Energies -770.506393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4400 1.0516 -0.1330 2.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9153 -106.2091 -108.2527 -4.4662 2.7624 0.3812

Report data Creative Commons License
This HTML file Creative Commons License