GENERAL INFO

Title: 000078817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49861
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: -541.584953478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0581 -1.6774 -1.1592 2.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7220 -77.3128 -76.0453 6.3353 2.7473 -1.6861

JOB |

Energies

Energy Value Units
SCF Done: -541.584955635 Eh
Zero-point correction 0.259848 Eh
Thermal correction to Energy 0.274794 Eh
Thermal correction to Enthalpy 0.275738 Eh
Thermal correction to Gibbs Free Energy 0.216623 Eh
Sum of electronic and zero-point Energies -541.325107 Eh
Sum of electronic and thermal Energies -541.310162 Eh
Sum of electronic and thermal Enthalpies -541.309217 Eh
Sum of electronic and thermal Free Energies -541.368333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0263 1.7441 -1.0869 2.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7688 -77.7544 -75.9312 6.6064 -2.3694 1.7730

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