GENERAL INFO

Title: 000169952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.347838239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 6.1213 1.3756 6.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4145 -116.8073 -110.9698 -18.9633 -5.7523 -1.6756

JOB |

Energies

Energy Value Units
SCF Done: -825.347802757 Eh
Zero-point correction 0.326380 Eh
Thermal correction to Energy 0.346057 Eh
Thermal correction to Enthalpy 0.347001 Eh
Thermal correction to Gibbs Free Energy 0.274172 Eh
Sum of electronic and zero-point Energies -825.021423 Eh
Sum of electronic and thermal Energies -825.001746 Eh
Sum of electronic and thermal Enthalpies -825.000802 Eh
Sum of electronic and thermal Free Energies -825.073631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2057 -6.1974 -0.0118 6.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6383 -115.0154 -110.5015 -21.0685 1.5675 0.0750

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