GENERAL INFO

Title: 000103602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83609
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: -753.620888402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0478 1.4698 0.5296 1.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5469 -109.2056 -106.0738 -5.8070 -0.3659 1.1420

JOB |

Energies

Energy Value Units
SCF Done: -753.620878775 Eh
Zero-point correction 0.375364 Eh
Thermal correction to Energy 0.394092 Eh
Thermal correction to Enthalpy 0.395037 Eh
Thermal correction to Gibbs Free Energy 0.329751 Eh
Sum of electronic and zero-point Energies -753.245515 Eh
Sum of electronic and thermal Energies -753.226786 Eh
Sum of electronic and thermal Enthalpies -753.225842 Eh
Sum of electronic and thermal Free Energies -753.291128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0767 -1.5540 -0.1393 1.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6891 -109.3060 -106.7931 5.8528 -0.8792 1.7545

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