GENERAL INFO

Title: 000046214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -676.325570624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9535 -1.2152 -0.6749 3.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1330 -91.6265 -99.6018 2.6978 3.3946 3.1134

JOB |

Energies

Energy Value Units
SCF Done: -676.325567537 Eh
Zero-point correction 0.341212 Eh
Thermal correction to Energy 0.359329 Eh
Thermal correction to Enthalpy 0.360273 Eh
Thermal correction to Gibbs Free Energy 0.293266 Eh
Sum of electronic and zero-point Energies -675.984356 Eh
Sum of electronic and thermal Energies -675.966238 Eh
Sum of electronic and thermal Enthalpies -675.965294 Eh
Sum of electronic and thermal Free Energies -676.032302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9499 -1.2854 -0.5495 3.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1832 -91.5040 -99.9700 2.2705 3.2853 2.7783

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