GENERAL INFO

Title: 000140636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72550
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: -504.429293598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 4.8717 0.0015 4.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1728 -89.2921 -73.4491 -0.1466 0.0001 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -504.429294500 Eh
Zero-point correction 0.258400 Eh
Thermal correction to Energy 0.273616 Eh
Thermal correction to Enthalpy 0.274560 Eh
Thermal correction to Gibbs Free Energy 0.216287 Eh
Sum of electronic and zero-point Energies -504.170895 Eh
Sum of electronic and thermal Energies -504.155678 Eh
Sum of electronic and thermal Enthalpies -504.154734 Eh
Sum of electronic and thermal Free Energies -504.213008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.8719 0.0001 4.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1720 -90.0968 -73.4491 -0.0093 0.0000 -0.0002

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