GENERAL INFO

Title: 000127864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -980.304865172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 0.3050 -0.3675 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6819 -121.7181 -139.2878 7.5587 23.3048 -3.3915

JOB |

Energies

Energy Value Units
SCF Done: -980.304741486 Eh
Zero-point correction 0.409441 Eh
Thermal correction to Energy 0.431780 Eh
Thermal correction to Enthalpy 0.432724 Eh
Thermal correction to Gibbs Free Energy 0.355164 Eh
Sum of electronic and zero-point Energies -979.895300 Eh
Sum of electronic and thermal Energies -979.872962 Eh
Sum of electronic and thermal Enthalpies -979.872018 Eh
Sum of electronic and thermal Free Energies -979.949577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4894 -0.4781 -0.4410 2.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1640 -120.5968 -137.5670 -2.8199 23.1690 7.0885

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