GENERAL INFO

Title: 000060064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 3
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: -712.425809948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0821 0.4456 0.5719 1.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7035 -102.1214 -92.2542 4.2562 8.5511 -6.8335

JOB |

Energies

Energy Value Units
SCF Done: -712.425740462 Eh
Zero-point correction 0.331542 Eh
Thermal correction to Energy 0.349859 Eh
Thermal correction to Enthalpy 0.350803 Eh
Thermal correction to Gibbs Free Energy 0.282482 Eh
Sum of electronic and zero-point Energies -712.094198 Eh
Sum of electronic and thermal Energies -712.075882 Eh
Sum of electronic and thermal Enthalpies -712.074938 Eh
Sum of electronic and thermal Free Energies -712.143259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 -0.3337 0.7411 1.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1137 -99.3539 -96.6450 1.8774 -8.8139 8.3201

Report data Creative Commons License
This HTML file Creative Commons License