GENERAL INFO

Title: 000189236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -980.464460520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1806 2.2855 0.4180 3.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5380 -135.8798 -120.0714 15.6097 5.6963 11.3765

JOB |

Energies

Energy Value Units
SCF Done: -980.464388347 Eh
Zero-point correction 0.423145 Eh
Thermal correction to Energy 0.447584 Eh
Thermal correction to Enthalpy 0.448528 Eh
Thermal correction to Gibbs Free Energy 0.366154 Eh
Sum of electronic and zero-point Energies -980.041243 Eh
Sum of electronic and thermal Energies -980.016805 Eh
Sum of electronic and thermal Enthalpies -980.015861 Eh
Sum of electronic and thermal Free Energies -980.098234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1744 -2.3287 -0.1377 3.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7037 -130.5798 -125.2968 16.1388 -1.8734 -14.2375

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