GENERAL INFO

Title: 000228707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.667564301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3306 2.3733 -0.0360 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9017 -114.1580 -110.6721 6.2582 -0.3506 9.3154

JOB |

Energies

Energy Value Units
SCF Done: -848.667525813 Eh
Zero-point correction 0.365046 Eh
Thermal correction to Energy 0.386859 Eh
Thermal correction to Enthalpy 0.387804 Eh
Thermal correction to Gibbs Free Energy 0.310048 Eh
Sum of electronic and zero-point Energies -848.302480 Eh
Sum of electronic and thermal Energies -848.280666 Eh
Sum of electronic and thermal Enthalpies -848.279722 Eh
Sum of electronic and thermal Free Energies -848.357478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 1.7397 -1.6476 2.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8724 -102.6061 -119.7523 3.3391 -5.4548 1.2687

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