GENERAL INFO

Title: 000088303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56582
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: -465.190249809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8300 -1.0686 -1.4581 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3350 -66.2245 -67.0916 3.1807 3.6875 -2.2179

JOB |

Energies

Energy Value Units
SCF Done: -465.190208896 Eh
Zero-point correction 0.235684 Eh
Thermal correction to Energy 0.246377 Eh
Thermal correction to Enthalpy 0.247321 Eh
Thermal correction to Gibbs Free Energy 0.201130 Eh
Sum of electronic and zero-point Energies -464.954525 Eh
Sum of electronic and thermal Energies -464.943832 Eh
Sum of electronic and thermal Enthalpies -464.942888 Eh
Sum of electronic and thermal Free Energies -464.989079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8888 1.1669 1.2998 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7793 -66.6161 -66.5143 -3.6126 -3.2902 -2.1650

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