GENERAL INFO

Title: 000108507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.637292697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 0.9906 -0.3392 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3599 -75.7300 -74.8729 -0.5032 0.1109 1.0186

JOB |

Energies

Energy Value Units
SCF Done: -505.637289443 Eh
Zero-point correction 0.280872 Eh
Thermal correction to Energy 0.296762 Eh
Thermal correction to Enthalpy 0.297706 Eh
Thermal correction to Gibbs Free Energy 0.236971 Eh
Sum of electronic and zero-point Energies -505.356418 Eh
Sum of electronic and thermal Energies -505.340528 Eh
Sum of electronic and thermal Enthalpies -505.339584 Eh
Sum of electronic and thermal Free Energies -505.400318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 0.9871 0.3577 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4250 -75.7211 -74.9553 0.5097 0.2573 -1.0731

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