GENERAL INFO

Title: 000251219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.303705974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0847 -0.1997 -3.6978 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2654 -94.7143 -108.7982 2.0337 7.2161 1.6526

JOB |

Energies

Energy Value Units
SCF Done: -733.303638037 Eh
Zero-point correction 0.332143 Eh
Thermal correction to Energy 0.348414 Eh
Thermal correction to Enthalpy 0.349358 Eh
Thermal correction to Gibbs Free Energy 0.285732 Eh
Sum of electronic and zero-point Energies -732.971495 Eh
Sum of electronic and thermal Energies -732.955225 Eh
Sum of electronic and thermal Enthalpies -732.954280 Eh
Sum of electronic and thermal Free Energies -733.017906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 2.0230 -3.0864 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9486 -96.1814 -104.0235 5.9591 -6.8675 3.8459

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