GENERAL INFO

Title: 000227952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO3
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: -868.319137923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 1.8804 1.7830 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4552 -112.4178 -125.0448 9.0533 9.8572 -9.7559

JOB |

Energies

Energy Value Units
SCF Done: -868.319154858 Eh
Zero-point correction 0.420436 Eh
Thermal correction to Energy 0.444769 Eh
Thermal correction to Enthalpy 0.445713 Eh
Thermal correction to Gibbs Free Energy 0.360844 Eh
Sum of electronic and zero-point Energies -867.898719 Eh
Sum of electronic and thermal Energies -867.874386 Eh
Sum of electronic and thermal Enthalpies -867.873441 Eh
Sum of electronic and thermal Free Energies -867.958311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1484 -1.7637 1.9037 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7373 -111.2025 -126.3424 8.6641 -10.7332 8.9040

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