GENERAL INFO

Title: 000236248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.871133700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9907 -0.1802 -4.8510 5.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3458 -115.4107 -124.9246 1.7639 -2.0011 3.6988

JOB |

Energies

Energy Value Units
SCF Done: -866.871117170 Eh
Zero-point correction 0.387287 Eh
Thermal correction to Energy 0.407817 Eh
Thermal correction to Enthalpy 0.408761 Eh
Thermal correction to Gibbs Free Energy 0.337132 Eh
Sum of electronic and zero-point Energies -866.483830 Eh
Sum of electronic and thermal Energies -866.463300 Eh
Sum of electronic and thermal Enthalpies -866.462356 Eh
Sum of electronic and thermal Free Energies -866.533985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0222 0.1551 4.8331 5.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3724 -115.7235 -124.6786 -1.4053 -1.8351 -3.2776

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