GENERAL INFO

Title: 000242670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145875
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: -940.800646686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 -0.9521 0.1741 0.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4362 -118.0318 -130.2986 7.3557 13.9569 5.4843

JOB |

Energies

Energy Value Units
SCF Done: -940.800575190 Eh
Zero-point correction 0.370111 Eh
Thermal correction to Energy 0.389469 Eh
Thermal correction to Enthalpy 0.390413 Eh
Thermal correction to Gibbs Free Energy 0.322052 Eh
Sum of electronic and zero-point Energies -940.430464 Eh
Sum of electronic and thermal Energies -940.411106 Eh
Sum of electronic and thermal Enthalpies -940.410162 Eh
Sum of electronic and thermal Free Energies -940.478523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1631 -0.7765 -0.5792 0.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1186 -116.2801 -132.5718 -12.8110 8.8295 1.5854

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