GENERAL INFO

Title: 000213938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.740425824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1835 0.8774 1.6347 2.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1675 -110.4710 -125.1413 2.5630 -1.9410 -5.0657

JOB |

Energies

Energy Value Units
SCF Done: -828.740408092 Eh
Zero-point correction 0.377924 Eh
Thermal correction to Energy 0.398025 Eh
Thermal correction to Enthalpy 0.398969 Eh
Thermal correction to Gibbs Free Energy 0.328199 Eh
Sum of electronic and zero-point Energies -828.362484 Eh
Sum of electronic and thermal Energies -828.342383 Eh
Sum of electronic and thermal Enthalpies -828.341439 Eh
Sum of electronic and thermal Free Energies -828.412209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 0.2362 -1.9162 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4555 -110.6157 -124.9064 -2.8105 -0.7347 4.9231

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