GENERAL INFO

Title: 000233922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO3
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: -941.989799750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6320 -0.8059 -0.7620 1.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9960 -137.6017 -122.9347 9.4704 2.6176 2.9855

JOB |

Energies

Energy Value Units
SCF Done: -941.989725616 Eh
Zero-point correction 0.391331 Eh
Thermal correction to Energy 0.412704 Eh
Thermal correction to Enthalpy 0.413648 Eh
Thermal correction to Gibbs Free Energy 0.336287 Eh
Sum of electronic and zero-point Energies -941.598395 Eh
Sum of electronic and thermal Energies -941.577022 Eh
Sum of electronic and thermal Enthalpies -941.576078 Eh
Sum of electronic and thermal Free Energies -941.653438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 0.8993 0.6501 1.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6416 -136.6195 -123.9866 -9.4490 -1.2144 4.7521

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