GENERAL INFO

Title: 000045255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 2
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: -945.362564830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 2.4709 -1.7738 3.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1221 -138.2280 -133.0348 5.5443 3.3618 3.4422

JOB |

Energies

Energy Value Units
SCF Done: -945.362459332 Eh
Zero-point correction 0.442841 Eh
Thermal correction to Energy 0.466072 Eh
Thermal correction to Enthalpy 0.467016 Eh
Thermal correction to Gibbs Free Energy 0.386288 Eh
Sum of electronic and zero-point Energies -944.919618 Eh
Sum of electronic and thermal Energies -944.896387 Eh
Sum of electronic and thermal Enthalpies -944.895443 Eh
Sum of electronic and thermal Free Energies -944.976172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 2.3389 -1.9259 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9126 -138.4957 -133.4810 4.9734 3.6090 4.0804

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