GENERAL INFO

Title: 000091883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 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: -906.346878769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 -1.9609 -4.8873 5.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9955 -124.0578 -128.9548 -3.9363 -7.6256 -4.6669

JOB |

Energies

Energy Value Units
SCF Done: -906.346732171 Eh
Zero-point correction 0.428774 Eh
Thermal correction to Energy 0.451011 Eh
Thermal correction to Enthalpy 0.451955 Eh
Thermal correction to Gibbs Free Energy 0.378058 Eh
Sum of electronic and zero-point Energies -905.917958 Eh
Sum of electronic and thermal Energies -905.895721 Eh
Sum of electronic and thermal Enthalpies -905.894777 Eh
Sum of electronic and thermal Free Energies -905.968674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4282 1.6138 4.9534 5.4019

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3893 -122.1102 -131.7596 -2.1919 -8.0220 -2.9740

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