GENERAL INFO

Title: 000010402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7622
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: -541.593285203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 0.3635 1.0276 1.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5314 -69.3048 -77.1299 2.8765 6.8899 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -541.593303836 Eh
Zero-point correction 0.259338 Eh
Thermal correction to Energy 0.274449 Eh
Thermal correction to Enthalpy 0.275393 Eh
Thermal correction to Gibbs Free Energy 0.214850 Eh
Sum of electronic and zero-point Energies -541.333966 Eh
Sum of electronic and thermal Energies -541.318855 Eh
Sum of electronic and thermal Enthalpies -541.317911 Eh
Sum of electronic and thermal Free Energies -541.378454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 -0.2389 -1.1436 1.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4093 -70.8958 -76.6410 0.9895 7.3463 -3.4543

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