GENERAL INFO

Title: 000119031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 3 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: -1127.94426968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7865 1.6350 1.8627 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4695 -140.6160 -149.1308 2.5762 1.4382 1.9775

JOB |

Energies

Energy Value Units
SCF Done: -1127.94426087 Eh
Zero-point correction 0.437246 Eh
Thermal correction to Energy 0.465895 Eh
Thermal correction to Enthalpy 0.466839 Eh
Thermal correction to Gibbs Free Energy 0.375786 Eh
Sum of electronic and zero-point Energies -1127.507015 Eh
Sum of electronic and thermal Energies -1127.478366 Eh
Sum of electronic and thermal Enthalpies -1127.477422 Eh
Sum of electronic and thermal Free Energies -1127.568475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 1.6828 -1.7723 3.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4140 -140.4415 -149.0144 -2.2808 1.6895 -1.5985

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