GENERAL INFO

Title: 000039344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -753.642651600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5797 0.9657 0.2271 2.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7552 -113.1807 -108.1411 4.2718 0.8364 -0.1738

JOB |

Energies

Energy Value Units
SCF Done: -753.642583125 Eh
Zero-point correction 0.376794 Eh
Thermal correction to Energy 0.394800 Eh
Thermal correction to Enthalpy 0.395744 Eh
Thermal correction to Gibbs Free Energy 0.330846 Eh
Sum of electronic and zero-point Energies -753.265790 Eh
Sum of electronic and thermal Energies -753.247784 Eh
Sum of electronic and thermal Enthalpies -753.246839 Eh
Sum of electronic and thermal Free Energies -753.311737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6006 -0.5906 0.7287 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9529 -110.1568 -110.6912 -5.8967 0.9631 2.9298

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