GENERAL INFO

Title: 000142677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76190
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: -825.361814704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8194 -0.2302 -0.4709 7.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8666 -107.4894 -109.5795 -5.9018 6.1426 -0.1258

JOB |

Energies

Energy Value Units
SCF Done: -825.361867503 Eh
Zero-point correction 0.326899 Eh
Thermal correction to Energy 0.346405 Eh
Thermal correction to Enthalpy 0.347350 Eh
Thermal correction to Gibbs Free Energy 0.275591 Eh
Sum of electronic and zero-point Energies -825.034968 Eh
Sum of electronic and thermal Energies -825.015462 Eh
Sum of electronic and thermal Enthalpies -825.014518 Eh
Sum of electronic and thermal Free Energies -825.086277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8347 0.0270 0.1857 7.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6781 -107.7113 -109.1532 7.8159 -0.7069 0.2738

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