GENERAL INFO

Title: 000287425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184827
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: -541.568760444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 -1.1548 -0.8268 1.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8001 -75.4490 -76.6559 -3.3199 -1.1626 2.9084

JOB |

Energies

Energy Value Units
SCF Done: -541.568763450 Eh
Zero-point correction 0.266197 Eh
Thermal correction to Energy 0.277886 Eh
Thermal correction to Enthalpy 0.278830 Eh
Thermal correction to Gibbs Free Energy 0.228506 Eh
Sum of electronic and zero-point Energies -541.302567 Eh
Sum of electronic and thermal Energies -541.290878 Eh
Sum of electronic and thermal Enthalpies -541.289934 Eh
Sum of electronic and thermal Free Energies -541.340257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 1.1795 -0.7675 1.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5906 -75.2226 -76.8807 -3.0480 1.2196 -2.9120

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