GENERAL INFO

Title: 000115779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108818
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: -732.089448650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4380 -1.2823 -0.0575 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4812 -85.2222 -103.4871 0.6757 2.1989 -0.5338

JOB |

Energies

Energy Value Units
SCF Done: -732.089470172 Eh
Zero-point correction 0.304694 Eh
Thermal correction to Energy 0.322668 Eh
Thermal correction to Enthalpy 0.323612 Eh
Thermal correction to Gibbs Free Energy 0.257676 Eh
Sum of electronic and zero-point Energies -731.784776 Eh
Sum of electronic and thermal Energies -731.766802 Eh
Sum of electronic and thermal Enthalpies -731.765858 Eh
Sum of electronic and thermal Free Energies -731.831794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4947 -1.1115 0.1370 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4298 -85.2309 -103.5881 1.0605 2.7824 1.4472

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