GENERAL INFO

Title: 000053394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -617.397318520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8619 -4.1671 0.9599 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0856 -93.2400 -87.6876 23.2024 -5.4056 2.2349

JOB |

Energies

Energy Value Units
SCF Done: -617.397335720 Eh
Zero-point correction 0.337879 Eh
Thermal correction to Energy 0.356567 Eh
Thermal correction to Enthalpy 0.357511 Eh
Thermal correction to Gibbs Free Energy 0.287689 Eh
Sum of electronic and zero-point Energies -617.059457 Eh
Sum of electronic and thermal Energies -617.040769 Eh
Sum of electronic and thermal Enthalpies -617.039825 Eh
Sum of electronic and thermal Free Energies -617.109647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8228 -4.2915 0.1121 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9992 -94.5362 -86.9876 -24.3656 0.7855 -0.0811

Report data Creative Commons License
This HTML file Creative Commons License