GENERAL INFO

Title: 000106748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.652438687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4631 -1.1160 1.0367 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5005 -77.1791 -80.5917 -8.1973 7.1548 0.8816

JOB |

Energies

Energy Value Units
SCF Done: -579.652445592 Eh
Zero-point correction 0.266745 Eh
Thermal correction to Energy 0.281649 Eh
Thermal correction to Enthalpy 0.282593 Eh
Thermal correction to Gibbs Free Energy 0.223224 Eh
Sum of electronic and zero-point Energies -579.385701 Eh
Sum of electronic and thermal Energies -579.370796 Eh
Sum of electronic and thermal Enthalpies -579.369852 Eh
Sum of electronic and thermal Free Energies -579.429222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4402 1.1318 1.0517 2.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1136 -77.4245 -80.7422 -8.2415 -7.2255 -1.0531

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