GENERAL INFO

Title: 000111610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.518795731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8451 -0.2060 -1.8382 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3955 -76.1499 -80.5462 -1.7404 3.0227 -2.6380

JOB |

Energies

Energy Value Units
SCF Done: -579.518798364 Eh
Zero-point correction 0.266214 Eh
Thermal correction to Energy 0.281076 Eh
Thermal correction to Enthalpy 0.282021 Eh
Thermal correction to Gibbs Free Energy 0.223011 Eh
Sum of electronic and zero-point Energies -579.252585 Eh
Sum of electronic and thermal Energies -579.237722 Eh
Sum of electronic and thermal Enthalpies -579.236778 Eh
Sum of electronic and thermal Free Energies -579.295787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8485 0.1025 1.8452 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7307 -75.9529 -80.8426 2.0064 -3.3974 -2.3243

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