GENERAL INFO

Title: 000167718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1131.64326947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9787 -9.5545 0.0756 11.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6373 -84.0902 -132.5552 -27.8813 -4.9848 2.7188

JOB |

Energies

Energy Value Units
SCF Done: -1131.64327737 Eh
Zero-point correction 0.424189 Eh
Thermal correction to Energy 0.449493 Eh
Thermal correction to Enthalpy 0.450437 Eh
Thermal correction to Gibbs Free Energy 0.368499 Eh
Sum of electronic and zero-point Energies -1131.219089 Eh
Sum of electronic and thermal Energies -1131.193785 Eh
Sum of electronic and thermal Enthalpies -1131.192840 Eh
Sum of electronic and thermal Free Energies -1131.274779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3319 -6.9744 0.0512 10.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9694 -103.6099 -132.5698 -28.6560 -5.9919 1.6761

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