GENERAL INFO

Title: 000029546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -848.675969721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9768 3.2827 -4.0130 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0231 -119.4168 -117.6328 1.5804 0.8897 1.0478

JOB |

Energies

Energy Value Units
SCF Done: -848.675983541 Eh
Zero-point correction 0.365993 Eh
Thermal correction to Energy 0.387096 Eh
Thermal correction to Enthalpy 0.388040 Eh
Thermal correction to Gibbs Free Energy 0.313430 Eh
Sum of electronic and zero-point Energies -848.309991 Eh
Sum of electronic and thermal Energies -848.288887 Eh
Sum of electronic and thermal Enthalpies -848.287943 Eh
Sum of electronic and thermal Free Energies -848.362554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9576 -5.0804 -1.0883 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2423 -120.8897 -116.7759 0.3371 -1.2473 1.5914

Report data Creative Commons License
This HTML file Creative Commons License