GENERAL INFO

Title: 000084532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.226854562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1350 -0.1781 0.9072 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5967 -65.7504 -66.5780 1.8299 -3.4926 -0.0617

JOB |

Energies

Energy Value Units
SCF Done: -465.226855722 Eh
Zero-point correction 0.235839 Eh
Thermal correction to Energy 0.246833 Eh
Thermal correction to Enthalpy 0.247777 Eh
Thermal correction to Gibbs Free Energy 0.200533 Eh
Sum of electronic and zero-point Energies -464.991016 Eh
Sum of electronic and thermal Energies -464.980022 Eh
Sum of electronic and thermal Enthalpies -464.979078 Eh
Sum of electronic and thermal Free Energies -465.026323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0657 0.3162 -1.0881 3.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1962 -65.9870 -66.9603 -2.5684 4.1303 0.2870

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