GENERAL INFO

Title: 000231395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.663170079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8520 -0.3370 -0.4754 1.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7161 -78.5507 -71.9782 -2.8766 -2.2382 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -578.663149362 Eh
Zero-point correction 0.258689 Eh
Thermal correction to Energy 0.273217 Eh
Thermal correction to Enthalpy 0.274161 Eh
Thermal correction to Gibbs Free Energy 0.216630 Eh
Sum of electronic and zero-point Energies -578.404460 Eh
Sum of electronic and thermal Energies -578.389933 Eh
Sum of electronic and thermal Enthalpies -578.388989 Eh
Sum of electronic and thermal Free Energies -578.446520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 0.3911 0.4066 1.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5852 -73.2901 -77.4718 -1.6515 -2.7504 3.1396

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