GENERAL INFO

Title: 000296469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO4
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: -1015.91478803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 0.8773 0.3442 1.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1993 -144.0823 -129.2713 28.7425 -8.9065 14.8164

JOB |

Energies

Energy Value Units
SCF Done: -1015.91480533 Eh
Zero-point correction 0.367531 Eh
Thermal correction to Energy 0.391890 Eh
Thermal correction to Enthalpy 0.392834 Eh
Thermal correction to Gibbs Free Energy 0.308109 Eh
Sum of electronic and zero-point Energies -1015.547274 Eh
Sum of electronic and thermal Energies -1015.522915 Eh
Sum of electronic and thermal Enthalpies -1015.521971 Eh
Sum of electronic and thermal Free Energies -1015.606696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 0.7422 -0.3360 1.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1114 -133.8040 -129.9555 -29.9795 -12.3538 -12.7033

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