GENERAL INFO

Title: 000108423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 O 3
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: -733.275716674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0147 2.6951 -2.5596 3.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5179 -101.4266 -100.0473 5.7805 -8.7360 1.8703

JOB |

Energies

Energy Value Units
SCF Done: -733.275894895 Eh
Zero-point correction 0.326441 Eh
Thermal correction to Energy 0.344368 Eh
Thermal correction to Enthalpy 0.345312 Eh
Thermal correction to Gibbs Free Energy 0.280348 Eh
Sum of electronic and zero-point Energies -732.949454 Eh
Sum of electronic and thermal Energies -732.931527 Eh
Sum of electronic and thermal Enthalpies -732.930583 Eh
Sum of electronic and thermal Free Energies -732.995547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 -1.9516 -3.3045 3.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0284 -101.3022 -104.7293 -4.1315 -5.8909 -3.4037

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