GENERAL INFO

Title: 000007779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4124
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: -579.607602699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2326 0.5606 0.0128 3.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0959 -74.1412 -77.1291 0.5613 5.7398 0.4914

JOB |

Energies

Energy Value Units
SCF Done: -579.607645656 Eh
Zero-point correction 0.263426 Eh
Thermal correction to Energy 0.279726 Eh
Thermal correction to Enthalpy 0.280670 Eh
Thermal correction to Gibbs Free Energy 0.216092 Eh
Sum of electronic and zero-point Energies -579.344220 Eh
Sum of electronic and thermal Energies -579.327920 Eh
Sum of electronic and thermal Enthalpies -579.326976 Eh
Sum of electronic and thermal Free Energies -579.391554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1928 -0.7437 -0.1386 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7549 -74.0671 -77.6283 -0.4271 -6.3357 -0.6553

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