GENERAL INFO

Title: 000084604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 2 O 1
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: -773.235266982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -0.6635 -0.2401 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1470 -106.9314 -114.9706 4.0405 -15.0044 -2.4470

JOB |

Energies

Energy Value Units
SCF Done: -773.235286777 Eh
Zero-point correction 0.434302 Eh
Thermal correction to Energy 0.454264 Eh
Thermal correction to Enthalpy 0.455208 Eh
Thermal correction to Gibbs Free Energy 0.383633 Eh
Sum of electronic and zero-point Energies -772.800985 Eh
Sum of electronic and thermal Energies -772.781023 Eh
Sum of electronic and thermal Enthalpies -772.780078 Eh
Sum of electronic and thermal Free Energies -772.851654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1680 -0.6753 0.2237 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8712 -107.1024 -115.0244 -3.8801 -15.0935 2.4813

Report data Creative Commons License
This HTML file Creative Commons License