GENERAL INFO

Title: 000115616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89952
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: -732.089775259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4920 0.1767 0.3890 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6163 -91.1111 -97.7079 2.7584 0.8418 4.8298

JOB |

Energies

Energy Value Units
SCF Done: -732.089763576 Eh
Zero-point correction 0.304695 Eh
Thermal correction to Energy 0.322877 Eh
Thermal correction to Enthalpy 0.323822 Eh
Thermal correction to Gibbs Free Energy 0.256712 Eh
Sum of electronic and zero-point Energies -731.785069 Eh
Sum of electronic and thermal Energies -731.766886 Eh
Sum of electronic and thermal Enthalpies -731.765942 Eh
Sum of electronic and thermal Free Energies -731.833052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4412 -0.6657 -0.2978 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6533 -89.5515 -98.9852 0.1193 0.0663 3.7020

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