GENERAL INFO

Title: 000122519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91902
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: -733.305781606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5108 -1.9266 -0.3699 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4999 -105.1729 -103.6286 2.4612 7.0635 -11.5114

JOB |

Energies

Energy Value Units
SCF Done: -733.305764041 Eh
Zero-point correction 0.326668 Eh
Thermal correction to Energy 0.345271 Eh
Thermal correction to Enthalpy 0.346215 Eh
Thermal correction to Gibbs Free Energy 0.277050 Eh
Sum of electronic and zero-point Energies -732.979096 Eh
Sum of electronic and thermal Energies -732.960493 Eh
Sum of electronic and thermal Enthalpies -732.959549 Eh
Sum of electronic and thermal Free Energies -733.028714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4914 -1.9286 0.4336 2.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3059 -104.9729 -104.3279 -2.1589 6.8223 11.5981

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