GENERAL INFO

Title: 000117600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89427
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: -504.493992007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1629 -3.0672 -1.6014 3.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7109 -79.0986 -75.6590 -7.7511 -1.9088 -3.4713

JOB |

Energies

Energy Value Units
SCF Done: -504.493955440 Eh
Zero-point correction 0.263999 Eh
Thermal correction to Energy 0.277335 Eh
Thermal correction to Enthalpy 0.278279 Eh
Thermal correction to Gibbs Free Energy 0.222142 Eh
Sum of electronic and zero-point Energies -504.229956 Eh
Sum of electronic and thermal Energies -504.216621 Eh
Sum of electronic and thermal Enthalpies -504.215677 Eh
Sum of electronic and thermal Free Energies -504.271813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8808 -3.5422 0.0465 3.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6744 -82.8513 -73.6601 -7.2606 1.9710 0.3367

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