GENERAL INFO

Title: 000026239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17098
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: -825.455804528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5204 -1.9032 -1.2595 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6173 -95.4749 -111.1001 -2.0521 6.5648 3.3742

JOB |

Energies

Energy Value Units
SCF Done: -825.455791313 Eh
Zero-point correction 0.326937 Eh
Thermal correction to Energy 0.347102 Eh
Thermal correction to Enthalpy 0.348046 Eh
Thermal correction to Gibbs Free Energy 0.274574 Eh
Sum of electronic and zero-point Energies -825.128854 Eh
Sum of electronic and thermal Energies -825.108690 Eh
Sum of electronic and thermal Enthalpies -825.107745 Eh
Sum of electronic and thermal Free Energies -825.181217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4676 -2.1279 1.0236 4.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7251 -94.6859 -111.8634 0.4992 6.6067 -1.2858

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