GENERAL INFO

Title: 000124892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 5
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: -1169.60077949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2801 -2.4390 -0.7858 4.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5494 -142.5432 -158.2929 8.9855 -7.3493 4.3243

JOB |

Energies

Energy Value Units
SCF Done: -1169.60080912 Eh
Zero-point correction 0.426124 Eh
Thermal correction to Energy 0.453965 Eh
Thermal correction to Enthalpy 0.454909 Eh
Thermal correction to Gibbs Free Energy 0.365525 Eh
Sum of electronic and zero-point Energies -1169.174685 Eh
Sum of electronic and thermal Energies -1169.146844 Eh
Sum of electronic and thermal Enthalpies -1169.145900 Eh
Sum of electronic and thermal Free Energies -1169.235284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3689 1.7773 -1.6288 4.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4376 -141.4599 -155.0835 10.4637 8.6276 -3.7421

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