GENERAL INFO

Title: 000039147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 4
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: -1018.31988273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2269 -1.3261 -3.9652 4.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9202 -131.7384 -145.8694 -0.0876 1.7204 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -1018.31992032 Eh
Zero-point correction 0.415833 Eh
Thermal correction to Energy 0.439695 Eh
Thermal correction to Enthalpy 0.440639 Eh
Thermal correction to Gibbs Free Energy 0.360075 Eh
Sum of electronic and zero-point Energies -1017.904088 Eh
Sum of electronic and thermal Energies -1017.880225 Eh
Sum of electronic and thermal Enthalpies -1017.879281 Eh
Sum of electronic and thermal Free Energies -1017.959845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 0.6643 -4.3355 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0507 -133.4647 -142.2887 -3.9137 4.6859 3.9313

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