GENERAL INFO

Title: 000066768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.498854135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7756 3.6584 -0.0098 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8321 -80.0324 -73.3584 13.0220 -0.0321 0.0329

JOB |

Energies

Energy Value Units
SCF Done: -504.498853780 Eh
Zero-point correction 0.262956 Eh
Thermal correction to Energy 0.276724 Eh
Thermal correction to Enthalpy 0.277668 Eh
Thermal correction to Gibbs Free Energy 0.220976 Eh
Sum of electronic and zero-point Energies -504.235898 Eh
Sum of electronic and thermal Energies -504.222130 Eh
Sum of electronic and thermal Enthalpies -504.221185 Eh
Sum of electronic and thermal Free Energies -504.277877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7605 -3.6616 0.0028 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0031 -80.2683 -73.3583 -13.6802 0.0081 0.0076

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