GENERAL INFO

Title: 000287198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185031
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: -848.662770362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8791 1.3865 -4.3301 4.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1045 -112.0975 -125.0904 2.4006 -0.8611 5.0238

JOB |

Energies

Energy Value Units
SCF Done: -848.662706644 Eh
Zero-point correction 0.369089 Eh
Thermal correction to Energy 0.387949 Eh
Thermal correction to Enthalpy 0.388893 Eh
Thermal correction to Gibbs Free Energy 0.322492 Eh
Sum of electronic and zero-point Energies -848.293618 Eh
Sum of electronic and thermal Energies -848.274758 Eh
Sum of electronic and thermal Enthalpies -848.273814 Eh
Sum of electronic and thermal Free Energies -848.340214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 1.2222 -4.3648 4.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2119 -111.2723 -125.7180 2.2276 -1.0210 4.0950

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