GENERAL INFO

Title: 000091337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59151
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: -580.856275974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9005 1.5186 -0.3761 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4577 -82.9471 -78.9574 -5.8643 4.1755 3.3535

JOB |

Energies

Energy Value Units
SCF Done: -580.856210939 Eh
Zero-point correction 0.290061 Eh
Thermal correction to Energy 0.304676 Eh
Thermal correction to Enthalpy 0.305621 Eh
Thermal correction to Gibbs Free Energy 0.248975 Eh
Sum of electronic and zero-point Energies -580.566150 Eh
Sum of electronic and thermal Energies -580.551535 Eh
Sum of electronic and thermal Enthalpies -580.550590 Eh
Sum of electronic and thermal Free Energies -580.607236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9559 1.4446 -0.3853 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2326 -82.2840 -78.9867 -5.5696 4.2041 3.1859

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