GENERAL INFO

Title: 000122975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91675
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: -617.415958367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -0.1007 -0.7639 0.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5717 -88.4205 -88.4187 -5.0516 0.8354 1.2433

JOB |

Energies

Energy Value Units
SCF Done: -617.415880360 Eh
Zero-point correction 0.334711 Eh
Thermal correction to Energy 0.353730 Eh
Thermal correction to Enthalpy 0.354674 Eh
Thermal correction to Gibbs Free Energy 0.287585 Eh
Sum of electronic and zero-point Energies -617.081169 Eh
Sum of electronic and thermal Energies -617.062151 Eh
Sum of electronic and thermal Enthalpies -617.061206 Eh
Sum of electronic and thermal Free Energies -617.128295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2330 0.5048 0.5751 0.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7867 -86.9805 -89.6727 3.9765 -3.4589 0.3716

Report data Creative Commons License
This HTML file Creative Commons License