GENERAL INFO

Title: 000251342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO6
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: -1091.37195143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4599 2.9353 -0.8783 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6963 -126.8583 -140.5645 1.9247 -4.2765 1.4005

JOB |

Energies

Energy Value Units
SCF Done: -1091.37195218 Eh
Zero-point correction 0.389277 Eh
Thermal correction to Energy 0.414791 Eh
Thermal correction to Enthalpy 0.415735 Eh
Thermal correction to Gibbs Free Energy 0.330948 Eh
Sum of electronic and zero-point Energies -1090.982676 Eh
Sum of electronic and thermal Energies -1090.957161 Eh
Sum of electronic and thermal Enthalpies -1090.956217 Eh
Sum of electronic and thermal Free Energies -1091.041004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3537 2.9709 -0.8053 3.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4231 -127.5487 -139.8185 2.3920 -6.2110 1.5524

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