GENERAL INFO

Title: 000180085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 3
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: -812.969092086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 3.6460 0.4879 3.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1656 -110.7704 -115.9201 4.2219 -6.6746 1.6890

JOB |

Energies

Energy Value Units
SCF Done: -812.969074984 Eh
Zero-point correction 0.402929 Eh
Thermal correction to Energy 0.424813 Eh
Thermal correction to Enthalpy 0.425757 Eh
Thermal correction to Gibbs Free Energy 0.351336 Eh
Sum of electronic and zero-point Energies -812.566146 Eh
Sum of electronic and thermal Energies -812.544262 Eh
Sum of electronic and thermal Enthalpies -812.543318 Eh
Sum of electronic and thermal Free Energies -812.617738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 3.6623 0.3574 3.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2758 -110.7521 -116.0511 4.1406 -6.7830 1.5397

Report data Creative Commons License
This HTML file Creative Commons License