GENERAL INFO

Title: 000201516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -638.321728158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7733 2.6979 1.7370 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2811 -97.6334 -91.1977 -10.4627 -7.3867 -5.3438

JOB |

Energies

Energy Value Units
SCF Done: -638.321705596 Eh
Zero-point correction 0.339596 Eh
Thermal correction to Energy 0.355196 Eh
Thermal correction to Enthalpy 0.356141 Eh
Thermal correction to Gibbs Free Energy 0.296689 Eh
Sum of electronic and zero-point Energies -637.982109 Eh
Sum of electronic and thermal Energies -637.966509 Eh
Sum of electronic and thermal Enthalpies -637.965565 Eh
Sum of electronic and thermal Free Energies -638.025017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4265 3.1238 1.7430 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9152 -100.6272 -91.2034 -11.7429 -6.7718 -6.2934

Report data Creative Commons License
This HTML file Creative Commons License