GENERAL INFO

Title: 000023658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15922
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: -753.608829682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6533 0.2631 1.5149 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9912 -103.3154 -112.4867 1.7545 -4.6648 -0.8325

JOB |

Energies

Energy Value Units
SCF Done: -753.608827247 Eh
Zero-point correction 0.371837 Eh
Thermal correction to Energy 0.393524 Eh
Thermal correction to Enthalpy 0.394468 Eh
Thermal correction to Gibbs Free Energy 0.318853 Eh
Sum of electronic and zero-point Energies -753.236990 Eh
Sum of electronic and thermal Energies -753.215303 Eh
Sum of electronic and thermal Enthalpies -753.214359 Eh
Sum of electronic and thermal Free Energies -753.289974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 0.2478 -1.5247 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1318 -103.2798 -112.5135 -1.5682 -4.5550 0.9206

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