GENERAL INFO

Title: 000281981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.155072611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9586 -2.8195 -3.4013 5.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0417 -104.1277 -106.7356 -17.4862 -2.3156 -3.2919

JOB |

Energies

Energy Value Units
SCF Done: -808.155033728 Eh
Zero-point correction 0.316358 Eh
Thermal correction to Energy 0.334212 Eh
Thermal correction to Enthalpy 0.335156 Eh
Thermal correction to Gibbs Free Energy 0.272155 Eh
Sum of electronic and zero-point Energies -807.838675 Eh
Sum of electronic and thermal Energies -807.820822 Eh
Sum of electronic and thermal Enthalpies -807.819877 Eh
Sum of electronic and thermal Free Energies -807.882879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8393 2.9474 3.4294 5.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6698 -105.9542 -106.9072 18.7417 2.6135 -3.3188

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