GENERAL INFO

Title: 000087680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55715
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: -579.644861319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1846 -1.8607 -3.8720 4.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6517 -80.0874 -82.7679 -2.8943 -11.6424 -5.2195

JOB |

Energies

Energy Value Units
SCF Done: -579.644836439 Eh
Zero-point correction 0.267150 Eh
Thermal correction to Energy 0.280888 Eh
Thermal correction to Enthalpy 0.281832 Eh
Thermal correction to Gibbs Free Energy 0.224871 Eh
Sum of electronic and zero-point Energies -579.377686 Eh
Sum of electronic and thermal Energies -579.363948 Eh
Sum of electronic and thermal Enthalpies -579.363004 Eh
Sum of electronic and thermal Free Energies -579.419966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1262 1.6361 3.9890 4.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7177 -79.5400 -83.6685 2.3994 12.2068 -5.3219

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