GENERAL INFO

Title: 000102772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81784
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: -580.856387509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4659 -2.2905 -0.5692 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2341 -90.2571 -78.8228 2.2386 1.2200 -5.3354

JOB |

Energies

Energy Value Units
SCF Done: -580.856392150 Eh
Zero-point correction 0.290298 Eh
Thermal correction to Energy 0.305005 Eh
Thermal correction to Enthalpy 0.305950 Eh
Thermal correction to Gibbs Free Energy 0.248173 Eh
Sum of electronic and zero-point Energies -580.566095 Eh
Sum of electronic and thermal Energies -580.551387 Eh
Sum of electronic and thermal Enthalpies -580.550443 Eh
Sum of electronic and thermal Free Energies -580.608219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2213 -2.3260 -0.5729 2.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8162 -90.8542 -78.8268 -0.8132 -0.4074 -5.4800

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