GENERAL INFO

Title: 000228924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO4
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: -981.358098213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 -3.0866 4.7265 5.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4806 -132.8991 -133.5176 10.7748 -23.8452 0.8746

JOB |

Energies

Energy Value Units
SCF Done: -981.358066855 Eh
Zero-point correction 0.430526 Eh
Thermal correction to Energy 0.455036 Eh
Thermal correction to Enthalpy 0.455980 Eh
Thermal correction to Gibbs Free Energy 0.372563 Eh
Sum of electronic and zero-point Energies -980.927541 Eh
Sum of electronic and thermal Energies -980.903031 Eh
Sum of electronic and thermal Enthalpies -980.902087 Eh
Sum of electronic and thermal Free Energies -980.985504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1484 -3.2110 -4.6442 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6221 -133.0711 -133.3753 -11.2911 -23.4159 -0.9699

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