GENERAL INFO

Title: 000118624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -675.164252240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9190 2.9526 -2.6589 4.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3224 -95.3675 -102.8797 1.2972 1.0686 6.2791

JOB |

Energies

Energy Value Units
SCF Done: -675.164212134 Eh
Zero-point correction 0.319029 Eh
Thermal correction to Energy 0.336385 Eh
Thermal correction to Enthalpy 0.337329 Eh
Thermal correction to Gibbs Free Energy 0.273314 Eh
Sum of electronic and zero-point Energies -674.845184 Eh
Sum of electronic and thermal Energies -674.827827 Eh
Sum of electronic and thermal Enthalpies -674.826883 Eh
Sum of electronic and thermal Free Energies -674.890898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3918 3.8813 1.1880 4.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4884 -100.5552 -96.5513 -2.7063 -0.5999 -6.4343

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