GENERAL INFO

Title: 000093790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 2
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: -541.561786513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0742 0.8138 -0.9662 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1916 -73.3815 -77.9972 3.4270 -5.3946 3.3072

JOB |

Energies

Energy Value Units
SCF Done: -541.561784485 Eh
Zero-point correction 0.261151 Eh
Thermal correction to Energy 0.274459 Eh
Thermal correction to Enthalpy 0.275403 Eh
Thermal correction to Gibbs Free Energy 0.222654 Eh
Sum of electronic and zero-point Energies -541.300634 Eh
Sum of electronic and thermal Energies -541.287326 Eh
Sum of electronic and thermal Enthalpies -541.286382 Eh
Sum of electronic and thermal Free Energies -541.339130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0578 0.8339 0.9840 2.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3112 -73.4838 -78.0889 -3.4370 -5.3145 -3.4166

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