GENERAL INFO

Title: 000179033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.219530626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7749 -2.5995 -0.0048 2.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3024 -97.9424 -90.3259 3.0762 -1.7864 -0.5360

JOB |

Energies

Energy Value Units
SCF Done: -674.219686934 Eh
Zero-point correction 0.318071 Eh
Thermal correction to Energy 0.332547 Eh
Thermal correction to Enthalpy 0.333491 Eh
Thermal correction to Gibbs Free Energy 0.275989 Eh
Sum of electronic and zero-point Energies -673.901616 Eh
Sum of electronic and thermal Energies -673.887140 Eh
Sum of electronic and thermal Enthalpies -673.886196 Eh
Sum of electronic and thermal Free Energies -673.943698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 2.5266 0.6196 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5121 -98.0067 -90.3605 2.4488 2.8465 -1.3867

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