GENERAL INFO

Title: 000038870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24688
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: -828.751738185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7189 1.9849 -0.9946 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7985 -126.6676 -110.1432 0.2494 0.8965 4.5866

JOB |

Energies

Energy Value Units
SCF Done: -828.751750174 Eh
Zero-point correction 0.377233 Eh
Thermal correction to Energy 0.396986 Eh
Thermal correction to Enthalpy 0.397930 Eh
Thermal correction to Gibbs Free Energy 0.329443 Eh
Sum of electronic and zero-point Energies -828.374517 Eh
Sum of electronic and thermal Energies -828.354764 Eh
Sum of electronic and thermal Enthalpies -828.353820 Eh
Sum of electronic and thermal Free Energies -828.422307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 -1.9911 0.9364 2.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8765 -126.6476 -110.1352 -0.7163 -0.5983 4.4020

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