GENERAL INFO

Title: 000251275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.790684621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5031 -3.6906 1.1791 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6927 -78.3643 -75.8828 -11.4623 1.4808 0.8627

JOB |

Energies

Energy Value Units
SCF Done: -542.790638414 Eh
Zero-point correction 0.281836 Eh
Thermal correction to Energy 0.297499 Eh
Thermal correction to Enthalpy 0.298443 Eh
Thermal correction to Gibbs Free Energy 0.236824 Eh
Sum of electronic and zero-point Energies -542.508802 Eh
Sum of electronic and thermal Energies -542.493139 Eh
Sum of electronic and thermal Enthalpies -542.492195 Eh
Sum of electronic and thermal Free Energies -542.553814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5028 -3.8021 -0.7454 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3941 -78.4864 -75.6326 11.8751 0.3048 -0.1883

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