GENERAL INFO

Title: 000016554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -616.276794196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5459 -1.9191 -3.7379 4.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5243 -88.5124 -88.7797 6.5254 9.7004 -0.9800

JOB |

Energies

Energy Value Units
SCF Done: -616.276780173 Eh
Zero-point correction 0.321780 Eh
Thermal correction to Energy 0.337621 Eh
Thermal correction to Enthalpy 0.338566 Eh
Thermal correction to Gibbs Free Energy 0.278065 Eh
Sum of electronic and zero-point Energies -615.955001 Eh
Sum of electronic and thermal Energies -615.939159 Eh
Sum of electronic and thermal Enthalpies -615.938215 Eh
Sum of electronic and thermal Free Energies -615.998715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 1.8583 3.7782 4.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1122 -88.7422 -89.3333 -6.2443 -9.6929 -1.3536

Report data Creative Commons License
This HTML file Creative Commons License