GENERAL INFO

Title: 000193513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.691806305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2388 2.0256 -0.2013 14.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6954 -83.8158 -75.3501 -3.7878 0.4620 -0.4645

JOB |

Energies

Energy Value Units
SCF Done: -637.691753689 Eh
Zero-point correction 0.341491 Eh
Thermal correction to Energy 0.358510 Eh
Thermal correction to Enthalpy 0.359454 Eh
Thermal correction to Gibbs Free Energy 0.296550 Eh
Sum of electronic and zero-point Energies -637.350263 Eh
Sum of electronic and thermal Energies -637.333244 Eh
Sum of electronic and thermal Enthalpies -637.332300 Eh
Sum of electronic and thermal Free Energies -637.395204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7512 -0.1907 -1.2461 13.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8931 -77.6278 -81.7144 -3.7098 -0.9403 4.0440

Report data Creative Commons License
This HTML file Creative Commons License