GENERAL INFO

Title: 000086573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.840574682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9690 1.1347 -1.1780 1.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0469 -82.5729 -83.4879 -6.4662 0.9676 2.4684

JOB |

Energies

Energy Value Units
SCF Done: -580.840546083 Eh
Zero-point correction 0.287369 Eh
Thermal correction to Energy 0.303221 Eh
Thermal correction to Enthalpy 0.304165 Eh
Thermal correction to Gibbs Free Energy 0.241969 Eh
Sum of electronic and zero-point Energies -580.553177 Eh
Sum of electronic and thermal Energies -580.537325 Eh
Sum of electronic and thermal Enthalpies -580.536381 Eh
Sum of electronic and thermal Free Energies -580.598577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9556 -1.4188 0.8291 1.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0818 -84.1785 -82.0917 6.5194 0.8301 2.3638

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