GENERAL INFO

Title: 000237384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO2
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: -865.625597987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8921 0.8097 -0.6149 1.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0302 -116.6914 -119.6821 5.3032 -4.1336 -5.3425

JOB |

Energies

Energy Value Units
SCF Done: -865.625466532 Eh
Zero-point correction 0.362737 Eh
Thermal correction to Energy 0.381450 Eh
Thermal correction to Enthalpy 0.382394 Eh
Thermal correction to Gibbs Free Energy 0.315256 Eh
Sum of electronic and zero-point Energies -865.262730 Eh
Sum of electronic and thermal Energies -865.244017 Eh
Sum of electronic and thermal Enthalpies -865.243072 Eh
Sum of electronic and thermal Free Energies -865.310210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8965 1.0106 -0.0696 1.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8332 -112.5114 -123.7175 -6.5546 -0.1150 -0.3218

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