GENERAL INFO

Title: 000103876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.786959880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8302 1.2806 0.7258 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9740 -75.5337 -76.7512 -5.1096 -5.5845 -3.8338

JOB |

Energies

Energy Value Units
SCF Done: -542.786909967 Eh
Zero-point correction 0.282017 Eh
Thermal correction to Energy 0.296641 Eh
Thermal correction to Enthalpy 0.297585 Eh
Thermal correction to Gibbs Free Energy 0.239820 Eh
Sum of electronic and zero-point Energies -542.504893 Eh
Sum of electronic and thermal Energies -542.490269 Eh
Sum of electronic and thermal Enthalpies -542.489325 Eh
Sum of electronic and thermal Free Energies -542.547090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7992 1.2597 -0.8323 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9326 -75.2291 -77.4477 4.9644 -6.0497 3.9216

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