GENERAL INFO

Title: 000016880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12110
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: -903.929565558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3454 -4.6202 -0.8962 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0779 -123.2807 -122.6148 2.0437 -1.8656 -2.5039

JOB |

Energies

Energy Value Units
SCF Done: -903.929535474 Eh
Zero-point correction 0.382520 Eh
Thermal correction to Energy 0.405285 Eh
Thermal correction to Enthalpy 0.406229 Eh
Thermal correction to Gibbs Free Energy 0.326603 Eh
Sum of electronic and zero-point Energies -903.547015 Eh
Sum of electronic and thermal Energies -903.524250 Eh
Sum of electronic and thermal Enthalpies -903.523306 Eh
Sum of electronic and thermal Free Energies -903.602933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3523 4.6613 0.6356 4.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6692 -124.6423 -122.2792 -2.2301 1.1556 -2.0769

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