GENERAL INFO

Title: 000222728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO2
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: -831.171866137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3805 -1.6695 1.5683 2.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0817 -122.3785 -118.4312 2.5451 -5.3554 3.8247

JOB |

Energies

Energy Value Units
SCF Done: -831.171687700 Eh
Zero-point correction 0.423100 Eh
Thermal correction to Energy 0.445037 Eh
Thermal correction to Enthalpy 0.445981 Eh
Thermal correction to Gibbs Free Energy 0.369658 Eh
Sum of electronic and zero-point Energies -830.748587 Eh
Sum of electronic and thermal Energies -830.726650 Eh
Sum of electronic and thermal Enthalpies -830.725706 Eh
Sum of electronic and thermal Free Energies -830.802030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 2.0646 1.0160 2.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4981 -124.1729 -117.3414 3.6874 3.7308 -2.4885

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