GENERAL INFO

Title: 000160641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101979
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: -580.865045692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1491 -0.7846 -1.5786 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4546 -78.8441 -85.9356 -4.0072 -2.1116 -2.6559

JOB |

Energies

Energy Value Units
SCF Done: -580.865044577 Eh
Zero-point correction 0.291318 Eh
Thermal correction to Energy 0.306091 Eh
Thermal correction to Enthalpy 0.307035 Eh
Thermal correction to Gibbs Free Energy 0.247143 Eh
Sum of electronic and zero-point Energies -580.573727 Eh
Sum of electronic and thermal Energies -580.558953 Eh
Sum of electronic and thermal Enthalpies -580.558009 Eh
Sum of electronic and thermal Free Energies -580.617902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1685 -0.7753 -1.5813 1.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3142 -78.9670 -86.0553 -3.8605 -1.9895 -2.7114

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