GENERAL INFO

Title: 000102774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81783
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: -542.771894605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5124 1.6746 1.9098 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3409 -73.0038 -75.6724 -4.5833 -6.2972 -0.6312

JOB |

Energies

Energy Value Units
SCF Done: -542.771896750 Eh
Zero-point correction 0.286012 Eh
Thermal correction to Energy 0.299823 Eh
Thermal correction to Enthalpy 0.300767 Eh
Thermal correction to Gibbs Free Energy 0.244392 Eh
Sum of electronic and zero-point Energies -542.485884 Eh
Sum of electronic and thermal Energies -542.472074 Eh
Sum of electronic and thermal Enthalpies -542.471130 Eh
Sum of electronic and thermal Free Energies -542.527505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5025 -1.6843 1.9039 2.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3497 -73.0616 -75.6673 -4.7652 6.3970 0.6766

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