GENERAL INFO

Title: 000094046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62028
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: -504.471953308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9238 -0.2995 0.6939 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8752 -72.3277 -72.2586 0.2591 -1.7079 0.2081

JOB |

Energies

Energy Value Units
SCF Done: -504.471961674 Eh
Zero-point correction 0.264984 Eh
Thermal correction to Energy 0.277284 Eh
Thermal correction to Enthalpy 0.278228 Eh
Thermal correction to Gibbs Free Energy 0.227246 Eh
Sum of electronic and zero-point Energies -504.206978 Eh
Sum of electronic and thermal Energies -504.194678 Eh
Sum of electronic and thermal Enthalpies -504.193734 Eh
Sum of electronic and thermal Free Energies -504.244716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9386 -0.2347 0.6551 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7785 -72.3129 -72.2162 -0.1195 -1.4529 0.1685

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