GENERAL INFO

Title: 000106479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -868.231988168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 -0.2567 -0.3787 1.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0741 -128.2395 -114.7704 -13.8127 2.7884 -3.5545

JOB |

Energies

Energy Value Units
SCF Done: -868.231909104 Eh
Zero-point correction 0.419228 Eh
Thermal correction to Energy 0.442395 Eh
Thermal correction to Enthalpy 0.443339 Eh
Thermal correction to Gibbs Free Energy 0.361990 Eh
Sum of electronic and zero-point Energies -867.812681 Eh
Sum of electronic and thermal Energies -867.789515 Eh
Sum of electronic and thermal Enthalpies -867.788570 Eh
Sum of electronic and thermal Free Energies -867.869919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2875 -0.2833 0.3550 1.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4134 -128.6712 -114.3116 13.6418 3.8050 2.4413

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