GENERAL INFO

Title: 000203178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -1224.90287710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3885 -0.3957 0.0551 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1673 -159.9126 -157.4998 -20.2131 -2.0576 0.4029

JOB |

Energies

Energy Value Units
SCF Done: -1224.90283745 Eh
Zero-point correction 0.449534 Eh
Thermal correction to Energy 0.475691 Eh
Thermal correction to Enthalpy 0.476635 Eh
Thermal correction to Gibbs Free Energy 0.388872 Eh
Sum of electronic and zero-point Energies -1224.453303 Eh
Sum of electronic and thermal Energies -1224.427147 Eh
Sum of electronic and thermal Enthalpies -1224.426203 Eh
Sum of electronic and thermal Free Energies -1224.513965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3955 -0.3718 -0.0367 1.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4195 -160.7777 -157.4861 19.7432 -3.2730 -0.1354

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