GENERAL INFO

Title: 000003105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 5
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: -1170.79071540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6039 0.3232 -0.1879 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4825 -139.9920 -152.3836 2.4042 6.1579 -5.7938

JOB |

Energies

Energy Value Units
SCF Done: -1170.79068074 Eh
Zero-point correction 0.447491 Eh
Thermal correction to Energy 0.475936 Eh
Thermal correction to Enthalpy 0.476880 Eh
Thermal correction to Gibbs Free Energy 0.387337 Eh
Sum of electronic and zero-point Energies -1170.343190 Eh
Sum of electronic and thermal Energies -1170.314745 Eh
Sum of electronic and thermal Enthalpies -1170.313800 Eh
Sum of electronic and thermal Free Energies -1170.403343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5705 -0.5469 -0.1407 2.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2858 -138.7007 -153.7727 1.5673 -6.1706 4.2880

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