GENERAL INFO

Title: 000106922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.495258955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4580 0.6409 -3.3646 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0733 -74.4206 -80.5510 1.2227 -7.8206 1.7815

JOB |

Energies

Energy Value Units
SCF Done: -504.495175348 Eh
Zero-point correction 0.262613 Eh
Thermal correction to Energy 0.275494 Eh
Thermal correction to Enthalpy 0.276438 Eh
Thermal correction to Gibbs Free Energy 0.223214 Eh
Sum of electronic and zero-point Energies -504.232562 Eh
Sum of electronic and thermal Energies -504.219681 Eh
Sum of electronic and thermal Enthalpies -504.218737 Eh
Sum of electronic and thermal Free Energies -504.271962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 0.1639 -3.4461 3.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0192 -74.0639 -81.4074 0.2633 -8.0597 0.9026

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