GENERAL INFO

Title: 000106876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.109069856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 3.0506 0.4689 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8831 -85.8130 -104.5652 -3.4868 -0.9968 -2.2741

JOB |

Energies

Energy Value Units
SCF Done: -732.109063802 Eh
Zero-point correction 0.303170 Eh
Thermal correction to Energy 0.322093 Eh
Thermal correction to Enthalpy 0.323037 Eh
Thermal correction to Gibbs Free Energy 0.252615 Eh
Sum of electronic and zero-point Energies -731.805894 Eh
Sum of electronic and thermal Energies -731.786971 Eh
Sum of electronic and thermal Enthalpies -731.786026 Eh
Sum of electronic and thermal Free Energies -731.856449 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2678 3.0315 0.5551 3.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0075 -86.0023 -104.8192 -3.3318 -1.4462 -2.1618

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