GENERAL INFO

Title: 000028357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23129
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: -813.002120480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 0.3665 1.2163 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7916 -111.7617 -114.2266 1.9533 -3.8246 -6.8337

JOB |

Energies

Energy Value Units
SCF Done: -813.002027644 Eh
Zero-point correction 0.405651 Eh
Thermal correction to Energy 0.427155 Eh
Thermal correction to Enthalpy 0.428099 Eh
Thermal correction to Gibbs Free Energy 0.352789 Eh
Sum of electronic and zero-point Energies -812.596377 Eh
Sum of electronic and thermal Energies -812.574873 Eh
Sum of electronic and thermal Enthalpies -812.573929 Eh
Sum of electronic and thermal Free Energies -812.649239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8529 0.1328 -1.2445 1.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9817 -109.4502 -116.7333 -3.1567 -2.7551 6.2726

Report data Creative Commons License
This HTML file Creative Commons License