GENERAL INFO

Title: 000182938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113647
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: -541.573593797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 0.6000 0.4697 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2959 -73.4807 -70.7823 -3.4089 -6.6242 1.9911

JOB |

Energies

Energy Value Units
SCF Done: -541.573651142 Eh
Zero-point correction 0.263253 Eh
Thermal correction to Energy 0.275956 Eh
Thermal correction to Enthalpy 0.276900 Eh
Thermal correction to Gibbs Free Energy 0.226024 Eh
Sum of electronic and zero-point Energies -541.310399 Eh
Sum of electronic and thermal Energies -541.297695 Eh
Sum of electronic and thermal Enthalpies -541.296751 Eh
Sum of electronic and thermal Free Energies -541.347627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1169 0.6436 -0.3702 1.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0645 -73.0040 -71.4873 4.6299 -6.0781 -2.1620

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