GENERAL INFO

Title: 000057193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36083
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: -825.379732356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0792 4.4096 -1.1695 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4047 -106.1542 -109.7565 9.6275 -4.2374 -2.5062

JOB |

Energies

Energy Value Units
SCF Done: -825.379711289 Eh
Zero-point correction 0.323527 Eh
Thermal correction to Energy 0.344486 Eh
Thermal correction to Enthalpy 0.345430 Eh
Thermal correction to Gibbs Free Energy 0.271373 Eh
Sum of electronic and zero-point Energies -825.056184 Eh
Sum of electronic and thermal Energies -825.035226 Eh
Sum of electronic and thermal Enthalpies -825.034282 Eh
Sum of electronic and thermal Free Energies -825.108339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6517 3.9100 1.2883 5.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0415 -107.8223 -109.7900 -6.0788 -5.0726 1.4398

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