GENERAL INFO

Title: 000233875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO6
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: -1168.68761422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2005 1.8323 -1.7108 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0145 -150.3275 -145.4063 5.1687 -5.7580 -7.0442

JOB |

Energies

Energy Value Units
SCF Done: -1168.68754465 Eh
Zero-point correction 0.424819 Eh
Thermal correction to Energy 0.450628 Eh
Thermal correction to Enthalpy 0.451572 Eh
Thermal correction to Gibbs Free Energy 0.367105 Eh
Sum of electronic and zero-point Energies -1168.262726 Eh
Sum of electronic and thermal Energies -1168.236917 Eh
Sum of electronic and thermal Enthalpies -1168.235973 Eh
Sum of electronic and thermal Free Energies -1168.320440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0949 -2.2204 1.4225 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8672 -148.6795 -147.7814 -7.6801 5.6022 -7.1245

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