GENERAL INFO

Title: 000225151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134849
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: -541.516921637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 1.9912 0.8949 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9142 -74.0071 -79.8335 1.4774 -8.4192 1.0273

JOB |

Energies

Energy Value Units
SCF Done: -541.516879848 Eh
Zero-point correction 0.257347 Eh
Thermal correction to Energy 0.272449 Eh
Thermal correction to Enthalpy 0.273393 Eh
Thermal correction to Gibbs Free Energy 0.215712 Eh
Sum of electronic and zero-point Energies -541.259533 Eh
Sum of electronic and thermal Energies -541.244431 Eh
Sum of electronic and thermal Enthalpies -541.243487 Eh
Sum of electronic and thermal Free Energies -541.301168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 -1.7747 -1.2498 2.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3585 -77.4120 -77.5589 -6.3947 5.2959 3.1014

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