GENERAL INFO

Title: 000104485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94354
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: -541.584273839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2177 1.0529 -1.2490 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5914 -74.7930 -75.9341 -3.6943 1.5074 4.3105

JOB |

Energies

Energy Value Units
SCF Done: -541.584230279 Eh
Zero-point correction 0.259464 Eh
Thermal correction to Energy 0.273913 Eh
Thermal correction to Enthalpy 0.274858 Eh
Thermal correction to Gibbs Free Energy 0.215343 Eh
Sum of electronic and zero-point Energies -541.324766 Eh
Sum of electronic and thermal Energies -541.310317 Eh
Sum of electronic and thermal Enthalpies -541.309373 Eh
Sum of electronic and thermal Free Energies -541.368887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 0.6992 -1.4785 2.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6074 -72.8199 -78.1716 -3.1275 2.5868 3.4955

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