GENERAL INFO

Title: 000248332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.894392015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 0.9949 -2.3485 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2109 -85.0147 -79.9454 0.2112 -3.0312 4.1788

JOB |

Energies

Energy Value Units
SCF Done: -617.894386714 Eh
Zero-point correction 0.284997 Eh
Thermal correction to Energy 0.302426 Eh
Thermal correction to Enthalpy 0.303371 Eh
Thermal correction to Gibbs Free Energy 0.236213 Eh
Sum of electronic and zero-point Energies -617.609390 Eh
Sum of electronic and thermal Energies -617.591960 Eh
Sum of electronic and thermal Enthalpies -617.591016 Eh
Sum of electronic and thermal Free Energies -617.658174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2491 -1.7088 -1.9043 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4899 -76.8247 -87.6045 -3.0804 -1.3128 -0.4649

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