GENERAL INFO

Title: 000111783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88337
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: -579.635994785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2748 -2.0778 0.9035 2.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4506 -83.6230 -80.7116 -4.2391 0.9531 3.8378

JOB |

Energies

Energy Value Units
SCF Done: -579.635982927 Eh
Zero-point correction 0.266044 Eh
Thermal correction to Energy 0.281579 Eh
Thermal correction to Enthalpy 0.282523 Eh
Thermal correction to Gibbs Free Energy 0.220404 Eh
Sum of electronic and zero-point Energies -579.369939 Eh
Sum of electronic and thermal Energies -579.354404 Eh
Sum of electronic and thermal Enthalpies -579.353460 Eh
Sum of electronic and thermal Free Energies -579.415579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4180 2.1744 0.1412 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4370 -86.7624 -78.3208 3.2582 0.1707 -0.0667

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