GENERAL INFO

Title: 000138985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -853.377792086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3333 0.6875 -0.5225 3.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1848 -121.7027 -121.4751 3.0496 -7.0892 -2.1835

JOB |

Energies

Energy Value Units
SCF Done: -853.377672941 Eh
Zero-point correction 0.452473 Eh
Thermal correction to Energy 0.477781 Eh
Thermal correction to Enthalpy 0.478726 Eh
Thermal correction to Gibbs Free Energy 0.389175 Eh
Sum of electronic and zero-point Energies -852.925200 Eh
Sum of electronic and thermal Energies -852.899891 Eh
Sum of electronic and thermal Enthalpies -852.898947 Eh
Sum of electronic and thermal Free Energies -852.988498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3319 -0.5629 0.6615 3.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8004 -122.6390 -120.5880 -1.6241 7.7183 -1.9013

Report data Creative Commons License
This HTML file Creative Commons License