GENERAL INFO

Title: 000030297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.934762577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8433 4.0450 -1.8895 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0196 -126.0673 -125.2136 -12.0401 8.0585 4.3269

JOB |

Energies

Energy Value Units
SCF Done: -903.934740407 Eh
Zero-point correction 0.381591 Eh
Thermal correction to Energy 0.404037 Eh
Thermal correction to Enthalpy 0.404982 Eh
Thermal correction to Gibbs Free Energy 0.327085 Eh
Sum of electronic and zero-point Energies -903.553149 Eh
Sum of electronic and thermal Energies -903.530703 Eh
Sum of electronic and thermal Enthalpies -903.529759 Eh
Sum of electronic and thermal Free Energies -903.607655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8878 4.4085 0.3877 5.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1591 -128.2303 -122.3069 14.4810 3.5715 -1.9575

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