GENERAL INFO

Title: 000201024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119784
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: -828.815520311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1966 -0.8509 4.5771 4.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7040 -120.2441 -112.6258 0.2591 2.3282 0.1812

JOB |

Energies

Energy Value Units
SCF Done: -828.815541512 Eh
Zero-point correction 0.378969 Eh
Thermal correction to Energy 0.400569 Eh
Thermal correction to Enthalpy 0.401513 Eh
Thermal correction to Gibbs Free Energy 0.325784 Eh
Sum of electronic and zero-point Energies -828.436572 Eh
Sum of electronic and thermal Energies -828.414973 Eh
Sum of electronic and thermal Enthalpies -828.414029 Eh
Sum of electronic and thermal Free Energies -828.489757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 0.5034 4.6295 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4808 -120.0940 -112.6348 0.3528 -2.7791 -0.3890

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