GENERAL INFO

Title: 000231948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO4
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: -1017.11932036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3240 -0.4352 0.1716 0.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8782 -130.8282 -131.7958 -19.0360 -6.9482 2.8300

JOB |

Energies

Energy Value Units
SCF Done: -1017.11932048 Eh
Zero-point correction 0.395278 Eh
Thermal correction to Energy 0.418205 Eh
Thermal correction to Enthalpy 0.419149 Eh
Thermal correction to Gibbs Free Energy 0.338762 Eh
Sum of electronic and zero-point Energies -1016.724042 Eh
Sum of electronic and thermal Energies -1016.701115 Eh
Sum of electronic and thermal Enthalpies -1016.700171 Eh
Sum of electronic and thermal Free Energies -1016.780558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -0.3743 -0.2883 0.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4505 -129.8950 -133.2749 20.3700 -1.2723 -2.3489

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