GENERAL INFO

Title: 000093591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 1
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: -718.003190501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5227 1.4142 -3.1520 3.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2568 -107.9950 -112.2929 1.8789 -3.3145 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -718.003252275 Eh
Zero-point correction 0.414939 Eh
Thermal correction to Energy 0.435252 Eh
Thermal correction to Enthalpy 0.436196 Eh
Thermal correction to Gibbs Free Energy 0.366035 Eh
Sum of electronic and zero-point Energies -717.588313 Eh
Sum of electronic and thermal Energies -717.568000 Eh
Sum of electronic and thermal Enthalpies -717.567056 Eh
Sum of electronic and thermal Free Energies -717.637218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5443 -1.5355 3.0839 3.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2886 -107.9754 -112.6347 -2.1310 2.9000 0.2672

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