GENERAL INFO

Title: 000090367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1036.99639928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5539 -2.1872 1.0570 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0906 -120.3186 -136.8447 3.8150 8.2975 5.2700

JOB |

Energies

Energy Value Units
SCF Done: -1036.99639112 Eh
Zero-point correction 0.377562 Eh
Thermal correction to Energy 0.401598 Eh
Thermal correction to Enthalpy 0.402543 Eh
Thermal correction to Gibbs Free Energy 0.321396 Eh
Sum of electronic and zero-point Energies -1036.618829 Eh
Sum of electronic and thermal Energies -1036.594793 Eh
Sum of electronic and thermal Enthalpies -1036.593849 Eh
Sum of electronic and thermal Free Energies -1036.674995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7653 2.0941 -0.9039 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2412 -121.6308 -135.9749 -2.1473 -9.4596 5.4849

Report data Creative Commons License
This HTML file Creative Commons License