GENERAL INFO

Title: 000241303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO4
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: -1021.83317897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7528 -1.6532 -5.1965 5.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6743 -141.8613 -140.1535 6.8636 27.9275 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -1021.83319672 Eh
Zero-point correction 0.481200 Eh
Thermal correction to Energy 0.506890 Eh
Thermal correction to Enthalpy 0.507834 Eh
Thermal correction to Gibbs Free Energy 0.422302 Eh
Sum of electronic and zero-point Energies -1021.351997 Eh
Sum of electronic and thermal Energies -1021.326307 Eh
Sum of electronic and thermal Enthalpies -1021.325362 Eh
Sum of electronic and thermal Free Energies -1021.410894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7657 -2.2523 -4.9643 5.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3414 -141.8674 -140.4053 10.4034 27.4492 -0.4527

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