GENERAL INFO

Title: 000189677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 6
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: -1206.66400771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7950 2.8530 -0.5021 4.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1829 -141.7803 -150.2675 2.2499 3.0102 7.1245

JOB |

Energies

Energy Value Units
SCF Done: -1206.66406713 Eh
Zero-point correction 0.430536 Eh
Thermal correction to Energy 0.455703 Eh
Thermal correction to Enthalpy 0.456647 Eh
Thermal correction to Gibbs Free Energy 0.377671 Eh
Sum of electronic and zero-point Energies -1206.233531 Eh
Sum of electronic and thermal Energies -1206.208364 Eh
Sum of electronic and thermal Enthalpies -1206.207420 Eh
Sum of electronic and thermal Free Energies -1206.286397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 -2.6815 0.5737 4.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7521 -140.8381 -150.7220 -1.2840 -2.6506 6.9508

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