GENERAL INFO

Title: 000256637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO7
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: -1243.81994596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 2.7816 -0.0913 3.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3809 -139.0346 -157.4681 -9.1745 16.9590 0.5836

JOB |

Energies

Energy Value Units
SCF Done: -1243.81982846 Eh
Zero-point correction 0.425472 Eh
Thermal correction to Energy 0.454573 Eh
Thermal correction to Enthalpy 0.455517 Eh
Thermal correction to Gibbs Free Energy 0.362676 Eh
Sum of electronic and zero-point Energies -1243.394357 Eh
Sum of electronic and thermal Energies -1243.365256 Eh
Sum of electronic and thermal Enthalpies -1243.364312 Eh
Sum of electronic and thermal Free Energies -1243.457152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 2.6837 -0.6855 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5015 -141.6939 -157.6557 12.6657 9.0181 -8.5463

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