GENERAL INFO

Title: 000106923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.166829362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9721 0.9587 -1.3840 1.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7753 -92.3482 -94.8166 -3.8161 4.9129 2.3616

JOB |

Energies

Energy Value Units
SCF Done: -658.166801061 Eh
Zero-point correction 0.324061 Eh
Thermal correction to Energy 0.340339 Eh
Thermal correction to Enthalpy 0.341283 Eh
Thermal correction to Gibbs Free Energy 0.280205 Eh
Sum of electronic and zero-point Energies -657.842740 Eh
Sum of electronic and thermal Energies -657.826462 Eh
Sum of electronic and thermal Enthalpies -657.825518 Eh
Sum of electronic and thermal Free Energies -657.886596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9096 0.9797 1.4107 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2270 -92.7419 -94.8796 3.2134 4.9040 -2.6312

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