GENERAL INFO

Title: 000274480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.517032310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3513 -0.6730 2.2444 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9625 -74.0540 -76.0029 -1.7907 0.4575 4.2317

JOB |

Energies

Energy Value Units
SCF Done: -541.517020858 Eh
Zero-point correction 0.259592 Eh
Thermal correction to Energy 0.273889 Eh
Thermal correction to Enthalpy 0.274834 Eh
Thermal correction to Gibbs Free Energy 0.217341 Eh
Sum of electronic and zero-point Energies -541.257429 Eh
Sum of electronic and thermal Energies -541.243131 Eh
Sum of electronic and thermal Enthalpies -541.242187 Eh
Sum of electronic and thermal Free Energies -541.299679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2774 -0.5031 -2.3623 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7845 -73.4291 -76.5473 1.9157 0.4260 -3.8506

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