GENERAL INFO

Title: 000219113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -904.307623985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0878 0.0636 0.3378 12.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1788 -99.5748 -109.4537 3.3803 -12.4332 -5.0307

JOB |

Energies

Energy Value Units
SCF Done: -904.307612649 Eh
Zero-point correction 0.397678 Eh
Thermal correction to Energy 0.419803 Eh
Thermal correction to Enthalpy 0.420747 Eh
Thermal correction to Gibbs Free Energy 0.345389 Eh
Sum of electronic and zero-point Energies -903.909935 Eh
Sum of electronic and thermal Energies -903.887810 Eh
Sum of electronic and thermal Enthalpies -903.886866 Eh
Sum of electronic and thermal Free Energies -903.962223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5585 0.3360 1.2196 10.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0700 -98.1876 -112.8558 3.6857 1.6645 1.2346

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