GENERAL INFO

Title: 000046975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 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: -766.700529639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8729 0.1134 1.2519 10.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
2.7250 -86.6473 -98.9894 -2.8959 7.1737 3.7891

JOB |

Energies

Energy Value Units
SCF Done: -766.700515327 Eh
Zero-point correction 0.323795 Eh
Thermal correction to Energy 0.343030 Eh
Thermal correction to Enthalpy 0.343974 Eh
Thermal correction to Gibbs Free Energy 0.276195 Eh
Sum of electronic and zero-point Energies -766.376720 Eh
Sum of electronic and thermal Energies -766.357486 Eh
Sum of electronic and thermal Enthalpies -766.356542 Eh
Sum of electronic and thermal Free Energies -766.424320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8928 -0.7304 -1.1897 10.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
2.8182 -86.4800 -99.0858 -2.5217 -6.7189 -3.5470

Report data Creative Commons License
This HTML file Creative Commons License