GENERAL INFO

Title: 000105413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -959.210677886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4632 0.7737 1.4114 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6270 -123.6717 -126.7731 -15.2631 7.8122 -2.6517

JOB |

Energies

Energy Value Units
SCF Done: -959.210640704 Eh
Zero-point correction 0.398946 Eh
Thermal correction to Energy 0.422389 Eh
Thermal correction to Enthalpy 0.423333 Eh
Thermal correction to Gibbs Free Energy 0.341938 Eh
Sum of electronic and zero-point Energies -958.811695 Eh
Sum of electronic and thermal Energies -958.788252 Eh
Sum of electronic and thermal Enthalpies -958.787308 Eh
Sum of electronic and thermal Free Energies -958.868703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 0.8489 1.3694 1.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9312 -124.3553 -126.5012 -14.3171 8.6609 -2.5003

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