GENERAL INFO

Title: 000116317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.965114850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3411 -3.6164 2.0438 9.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
53.5678 -89.5988 -89.1657 -16.7582 -4.4276 -1.0397

JOB |

Energies

Energy Value Units
SCF Done: -810.965049073 Eh
Zero-point correction 0.458197 Eh
Thermal correction to Energy 0.479074 Eh
Thermal correction to Enthalpy 0.480018 Eh
Thermal correction to Gibbs Free Energy 0.408685 Eh
Sum of electronic and zero-point Energies -810.506852 Eh
Sum of electronic and thermal Energies -810.485975 Eh
Sum of electronic and thermal Enthalpies -810.485031 Eh
Sum of electronic and thermal Free Energies -810.556365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4948 3.9506 1.1532 8.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
53.0699 -89.9853 -89.7121 -13.1791 4.6905 1.2912

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