GENERAL INFO

Title: 000065298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.078017221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3772 0.2999 -0.3118 3.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5677 -85.5275 -96.7491 -0.7362 3.0841 0.7548

JOB |

Energies

Energy Value Units
SCF Done: -637.078062249 Eh
Zero-point correction 0.313284 Eh
Thermal correction to Energy 0.330217 Eh
Thermal correction to Enthalpy 0.331161 Eh
Thermal correction to Gibbs Free Energy 0.268474 Eh
Sum of electronic and zero-point Energies -636.764778 Eh
Sum of electronic and thermal Energies -636.747845 Eh
Sum of electronic and thermal Enthalpies -636.746901 Eh
Sum of electronic and thermal Free Energies -636.809589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3282 -0.6252 -0.3531 3.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7942 -85.4571 -96.6679 -0.8207 -3.0178 1.5409

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