GENERAL INFO

Title: 000127082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1056.68251564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 -0.1229 2.1439 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0751 -121.0067 -142.8279 5.6554 -10.2046 -0.1064

JOB |

Energies

Energy Value Units
SCF Done: -1056.68252953 Eh
Zero-point correction 0.436609 Eh
Thermal correction to Energy 0.460698 Eh
Thermal correction to Enthalpy 0.461642 Eh
Thermal correction to Gibbs Free Energy 0.381367 Eh
Sum of electronic and zero-point Energies -1056.245920 Eh
Sum of electronic and thermal Energies -1056.221831 Eh
Sum of electronic and thermal Enthalpies -1056.220887 Eh
Sum of electronic and thermal Free Energies -1056.301162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0790 -0.1110 -2.1189 2.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7627 -121.8960 -143.1599 -6.5838 -9.7448 -1.2106

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