GENERAL INFO

Title: 000273225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO5
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: -1131.51472368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8000 -0.9811 -0.9561 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9726 -141.4702 -128.3182 -6.6896 4.8896 -0.1286

JOB |

Energies

Energy Value Units
SCF Done: -1131.51472959 Eh
Zero-point correction 0.423728 Eh
Thermal correction to Energy 0.450034 Eh
Thermal correction to Enthalpy 0.450978 Eh
Thermal correction to Gibbs Free Energy 0.362435 Eh
Sum of electronic and zero-point Energies -1131.091002 Eh
Sum of electronic and thermal Energies -1131.064696 Eh
Sum of electronic and thermal Enthalpies -1131.063752 Eh
Sum of electronic and thermal Free Energies -1131.152294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 1.3655 -0.4665 1.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7378 -138.4813 -129.3929 -5.4589 -7.3790 -3.6135

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