GENERAL INFO

Title: 000056413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 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: -560.960808112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0670 0.2802 0.8249 1.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6203 -80.0823 -84.6228 1.8155 -0.4002 -0.9508

JOB |

Energies

Energy Value Units
SCF Done: -560.960717177 Eh
Zero-point correction 0.303596 Eh
Thermal correction to Energy 0.317523 Eh
Thermal correction to Enthalpy 0.318468 Eh
Thermal correction to Gibbs Free Energy 0.264859 Eh
Sum of electronic and zero-point Energies -560.657121 Eh
Sum of electronic and thermal Energies -560.643194 Eh
Sum of electronic and thermal Enthalpies -560.642250 Eh
Sum of electronic and thermal Free Energies -560.695858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 -0.2739 -1.0117 1.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6621 -80.5708 -84.1328 -0.3853 2.4234 -1.2217

Report data Creative Commons License
This HTML file Creative Commons License