GENERAL INFO

Title: 000027145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18723
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: -848.658971131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 -2.3203 1.3602 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1290 -112.6855 -119.1565 18.0269 -3.9780 0.2213

JOB |

Energies

Energy Value Units
SCF Done: -848.658916900 Eh
Zero-point correction 0.365723 Eh
Thermal correction to Energy 0.386378 Eh
Thermal correction to Enthalpy 0.387322 Eh
Thermal correction to Gibbs Free Energy 0.311540 Eh
Sum of electronic and zero-point Energies -848.293194 Eh
Sum of electronic and thermal Energies -848.272539 Eh
Sum of electronic and thermal Enthalpies -848.271595 Eh
Sum of electronic and thermal Free Energies -848.347377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8403 0.7359 -2.5888 2.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2929 -115.7984 -116.3178 -10.3358 15.9271 -3.0152

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