GENERAL INFO

Title: 000283071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180500
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: -828.802926215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5713 -3.3405 -1.6693 5.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0407 -120.9455 -116.3211 -5.4966 -4.8475 -3.2917

JOB |

Energies

Energy Value Units
SCF Done: -828.802905462 Eh
Zero-point correction 0.383480 Eh
Thermal correction to Energy 0.401735 Eh
Thermal correction to Enthalpy 0.402679 Eh
Thermal correction to Gibbs Free Energy 0.339614 Eh
Sum of electronic and zero-point Energies -828.419425 Eh
Sum of electronic and thermal Energies -828.401171 Eh
Sum of electronic and thermal Enthalpies -828.400227 Eh
Sum of electronic and thermal Free Energies -828.463291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6446 3.2606 1.6239 5.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8600 -121.0984 -116.2039 5.9879 4.6112 -3.1379

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