GENERAL INFO

Title: 000254135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO6
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: -1244.76746952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1070 3.3899 3.3634 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7274 -150.3592 -147.4847 -0.3072 18.5769 1.2339

JOB |

Energies

Energy Value Units
SCF Done: -1244.76746163 Eh
Zero-point correction 0.430248 Eh
Thermal correction to Energy 0.460832 Eh
Thermal correction to Enthalpy 0.461776 Eh
Thermal correction to Gibbs Free Energy 0.363087 Eh
Sum of electronic and zero-point Energies -1244.337214 Eh
Sum of electronic and thermal Energies -1244.306630 Eh
Sum of electronic and thermal Enthalpies -1244.305685 Eh
Sum of electronic and thermal Free Energies -1244.404375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5085 3.2349 3.8078 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8509 -150.8274 -144.2114 -2.0770 17.8269 2.3126

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