GENERAL INFO

Title: 000071747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1278.90762568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3211 0.3633 -3.7511 4.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7525 -140.9301 -159.4505 -10.1872 -1.8724 -13.2051

JOB |

Energies

Energy Value Units
SCF Done: -1278.90747169 Eh
Zero-point correction 0.442466 Eh
Thermal correction to Energy 0.469998 Eh
Thermal correction to Enthalpy 0.470942 Eh
Thermal correction to Gibbs Free Energy 0.382007 Eh
Sum of electronic and zero-point Energies -1278.465006 Eh
Sum of electronic and thermal Energies -1278.437473 Eh
Sum of electronic and thermal Enthalpies -1278.436529 Eh
Sum of electronic and thermal Free Energies -1278.525464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3861 0.8371 -3.6329 4.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1900 -138.0688 -161.9708 -9.8927 -3.6237 -10.0400

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