GENERAL INFO

Title: 000230425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154201
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: -733.312406039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5852 -2.1084 1.6657 2.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5295 -96.2307 -107.6379 -4.7373 -6.0699 5.8140

JOB |

Energies

Energy Value Units
SCF Done: -733.312437688 Eh
Zero-point correction 0.328560 Eh
Thermal correction to Energy 0.346498 Eh
Thermal correction to Enthalpy 0.347442 Eh
Thermal correction to Gibbs Free Energy 0.281070 Eh
Sum of electronic and zero-point Energies -732.983878 Eh
Sum of electronic and thermal Energies -732.965940 Eh
Sum of electronic and thermal Enthalpies -732.964995 Eh
Sum of electronic and thermal Free Energies -733.031367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4298 -2.4268 1.2194 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3125 -99.4989 -105.0914 -4.2929 -4.7237 6.6435

Report data Creative Commons License
This HTML file Creative Commons License