GENERAL INFO

Title: 000108911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85676
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: -658.179036536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8205 -0.9319 -1.1691 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2494 -90.5262 -94.6905 1.5100 2.8464 -5.2755

JOB |

Energies

Energy Value Units
SCF Done: -658.179050677 Eh
Zero-point correction 0.328535 Eh
Thermal correction to Energy 0.343198 Eh
Thermal correction to Enthalpy 0.344142 Eh
Thermal correction to Gibbs Free Energy 0.287354 Eh
Sum of electronic and zero-point Energies -657.850516 Eh
Sum of electronic and thermal Energies -657.835853 Eh
Sum of electronic and thermal Enthalpies -657.834909 Eh
Sum of electronic and thermal Free Energies -657.891697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 -0.9472 -1.1618 1.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2534 -90.6513 -94.6000 1.5899 2.7927 -5.3383

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