GENERAL INFO

Title: 000216402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO4
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: -1018.36718713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 -0.7664 0.9562 1.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5557 -133.9745 -110.6735 0.3865 -0.4130 -6.7093

JOB |

Energies

Energy Value Units
SCF Done: -1018.36720266 Eh
Zero-point correction 0.413400 Eh
Thermal correction to Energy 0.439416 Eh
Thermal correction to Enthalpy 0.440360 Eh
Thermal correction to Gibbs Free Energy 0.355115 Eh
Sum of electronic and zero-point Energies -1017.953803 Eh
Sum of electronic and thermal Energies -1017.927787 Eh
Sum of electronic and thermal Enthalpies -1017.926842 Eh
Sum of electronic and thermal Free Energies -1018.012088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 1.1780 0.3391 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5707 -109.3045 -135.1199 -0.0445 -0.0814 -3.3081

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