GENERAL INFO

Title: 000286315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.897797121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 -1.6328 -0.5008 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5908 -87.0293 -98.1939 4.3687 0.3211 4.0175

JOB |

Energies

Energy Value Units
SCF Done: -657.897744541 Eh
Zero-point correction 0.310519 Eh
Thermal correction to Energy 0.326045 Eh
Thermal correction to Enthalpy 0.326989 Eh
Thermal correction to Gibbs Free Energy 0.267586 Eh
Sum of electronic and zero-point Energies -657.587225 Eh
Sum of electronic and thermal Energies -657.571699 Eh
Sum of electronic and thermal Enthalpies -657.570755 Eh
Sum of electronic and thermal Free Energies -657.630158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 1.5959 -0.0910 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7550 -87.5139 -99.5415 -4.9401 0.9760 -0.1836

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