GENERAL INFO

Title: 000108315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86076
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: -658.160471977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 -1.1622 -1.0923 1.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6418 -92.3094 -94.0995 -2.1698 -4.3426 -2.1180

JOB |

Energies

Energy Value Units
SCF Done: -658.160409774 Eh
Zero-point correction 0.322190 Eh
Thermal correction to Energy 0.340026 Eh
Thermal correction to Enthalpy 0.340970 Eh
Thermal correction to Gibbs Free Energy 0.274965 Eh
Sum of electronic and zero-point Energies -657.838220 Eh
Sum of electronic and thermal Energies -657.820384 Eh
Sum of electronic and thermal Enthalpies -657.819440 Eh
Sum of electronic and thermal Free Energies -657.885445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5791 1.2472 -1.0460 1.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2850 -92.6548 -94.1462 -1.8500 4.0065 2.4924

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