GENERAL INFO

Title: 000242676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO3
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: -940.798747960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3416 2.2236 -1.7623 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0757 -117.9411 -121.4847 1.2910 -1.4901 2.4020

JOB |

Energies

Energy Value Units
SCF Done: -940.798865287 Eh
Zero-point correction 0.370324 Eh
Thermal correction to Energy 0.390284 Eh
Thermal correction to Enthalpy 0.391228 Eh
Thermal correction to Gibbs Free Energy 0.320606 Eh
Sum of electronic and zero-point Energies -940.428541 Eh
Sum of electronic and thermal Energies -940.408581 Eh
Sum of electronic and thermal Enthalpies -940.407637 Eh
Sum of electronic and thermal Free Energies -940.478259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4123 -1.7067 2.2548 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8888 -117.1766 -122.4608 -1.0064 2.1132 1.4427

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