GENERAL INFO

Title: 000016710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -828.730355382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4126 -2.3664 -0.5228 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6318 -121.7694 -111.1326 -2.2484 7.3769 5.2308

JOB |

Energies

Energy Value Units
SCF Done: -828.730265409 Eh
Zero-point correction 0.375606 Eh
Thermal correction to Energy 0.396541 Eh
Thermal correction to Enthalpy 0.397486 Eh
Thermal correction to Gibbs Free Energy 0.325832 Eh
Sum of electronic and zero-point Energies -828.354659 Eh
Sum of electronic and thermal Energies -828.333724 Eh
Sum of electronic and thermal Enthalpies -828.332780 Eh
Sum of electronic and thermal Free Energies -828.404433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3192 -2.3846 -0.6655 2.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5624 -123.1097 -110.9860 -1.7051 6.7042 4.5863

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