GENERAL INFO

Title: 000006988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3191
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: -465.246306937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 3.3660 0.2977 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3423 -74.3573 -67.3020 3.6017 0.5803 -1.0280

JOB |

Energies

Energy Value Units
SCF Done: -465.246298835 Eh
Zero-point correction 0.234688 Eh
Thermal correction to Energy 0.247049 Eh
Thermal correction to Enthalpy 0.247994 Eh
Thermal correction to Gibbs Free Energy 0.195794 Eh
Sum of electronic and zero-point Energies -465.011611 Eh
Sum of electronic and thermal Energies -464.999250 Eh
Sum of electronic and thermal Enthalpies -464.998305 Eh
Sum of electronic and thermal Free Energies -465.050505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2464 -3.3354 0.5470 3.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3250 -74.2825 -67.5868 3.5894 -0.8541 1.8313

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