GENERAL INFO

Title: 000145564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79256
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: -675.110935175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0268 2.9698 -0.0491 3.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2096 -97.4569 -100.9449 -6.4568 -0.1370 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -675.110939381 Eh
Zero-point correction 0.316833 Eh
Thermal correction to Energy 0.333685 Eh
Thermal correction to Enthalpy 0.334629 Eh
Thermal correction to Gibbs Free Energy 0.272868 Eh
Sum of electronic and zero-point Energies -674.794106 Eh
Sum of electronic and thermal Energies -674.777255 Eh
Sum of electronic and thermal Enthalpies -674.776310 Eh
Sum of electronic and thermal Free Energies -674.838072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0463 2.9633 0.0179 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2422 -97.2274 -100.9462 -6.2118 -0.0461 -0.0490

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