GENERAL INFO

Title: 000101739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 4
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: -884.525823531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3753 2.9208 -0.5702 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5015 -114.9988 -115.5759 4.3665 3.0578 2.3120

JOB |

Energies

Energy Value Units
SCF Done: -884.525814241 Eh
Zero-point correction 0.338331 Eh
Thermal correction to Energy 0.359514 Eh
Thermal correction to Enthalpy 0.360458 Eh
Thermal correction to Gibbs Free Energy 0.287151 Eh
Sum of electronic and zero-point Energies -884.187483 Eh
Sum of electronic and thermal Energies -884.166301 Eh
Sum of electronic and thermal Enthalpies -884.165356 Eh
Sum of electronic and thermal Free Energies -884.238663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3309 -2.9924 -0.1569 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1067 -116.2244 -114.7292 -3.4509 -3.7312 2.2236

Report data Creative Commons License
This HTML file Creative Commons License