GENERAL INFO

Title: 000058975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -830.194004808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3011 0.2840 5.6217 6.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0028 -107.7756 -118.4901 2.7736 14.2089 -2.9520

JOB |

Energies

Energy Value Units
SCF Done: -830.193879830 Eh
Zero-point correction 0.413107 Eh
Thermal correction to Energy 0.436382 Eh
Thermal correction to Enthalpy 0.437326 Eh
Thermal correction to Gibbs Free Energy 0.356084 Eh
Sum of electronic and zero-point Energies -829.780773 Eh
Sum of electronic and thermal Energies -829.757498 Eh
Sum of electronic and thermal Enthalpies -829.756554 Eh
Sum of electronic and thermal Free Energies -829.837796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3018 -0.5563 5.6010 6.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7433 -107.1828 -119.0860 1.1534 14.8460 -0.3627

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