GENERAL INFO

Title: 000054173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 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: -1076.95994411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9938 -1.7899 -1.0097 6.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9229 -132.6139 -149.2492 7.8359 3.7720 0.3768

JOB |

Energies

Energy Value Units
SCF Done: -1076.95990383 Eh
Zero-point correction 0.481303 Eh
Thermal correction to Energy 0.510346 Eh
Thermal correction to Enthalpy 0.511291 Eh
Thermal correction to Gibbs Free Energy 0.415254 Eh
Sum of electronic and zero-point Energies -1076.478601 Eh
Sum of electronic and thermal Energies -1076.449557 Eh
Sum of electronic and thermal Enthalpies -1076.448613 Eh
Sum of electronic and thermal Free Energies -1076.544650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5722 -2.8734 0.9146 6.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4945 -134.4102 -149.6080 -4.3014 4.8298 1.2582

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