GENERAL INFO

Title: 000274782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169638
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: -866.867501120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4196 4.4164 1.3921 4.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0536 -119.8325 -117.2678 -0.7009 -1.3237 -6.8445

JOB |

Energies

Energy Value Units
SCF Done: -866.867489351 Eh
Zero-point correction 0.387048 Eh
Thermal correction to Energy 0.407326 Eh
Thermal correction to Enthalpy 0.408271 Eh
Thermal correction to Gibbs Free Energy 0.338341 Eh
Sum of electronic and zero-point Energies -866.480441 Eh
Sum of electronic and thermal Energies -866.460163 Eh
Sum of electronic and thermal Enthalpies -866.459219 Eh
Sum of electronic and thermal Free Energies -866.529148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8250 4.3340 -1.1570 4.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5330 -121.7737 -116.4299 0.3880 -0.8923 6.7229

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