GENERAL INFO

Title: 000091909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58749
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: -504.454683762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7723 -0.0683 1.2680 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8031 -68.7610 -76.9664 -4.2529 3.9279 1.4510

JOB |

Energies

Energy Value Units
SCF Done: -504.454684067 Eh
Zero-point correction 0.262570 Eh
Thermal correction to Energy 0.276216 Eh
Thermal correction to Enthalpy 0.277161 Eh
Thermal correction to Gibbs Free Energy 0.220883 Eh
Sum of electronic and zero-point Energies -504.192114 Eh
Sum of electronic and thermal Energies -504.178468 Eh
Sum of electronic and thermal Enthalpies -504.177523 Eh
Sum of electronic and thermal Free Energies -504.233801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7735 -0.1013 1.2641 2.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7839 -68.8979 -76.9872 -4.3616 3.9479 1.4874

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