GENERAL INFO

Title: 000253062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -767.048845933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4842 0.0000 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2686 -101.3225 -87.8470 0.0000 -0.7077 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -767.048845922 Eh
Zero-point correction 0.273047 Eh
Thermal correction to Energy 0.291277 Eh
Thermal correction to Enthalpy 0.292221 Eh
Thermal correction to Gibbs Free Energy 0.221263 Eh
Sum of electronic and zero-point Energies -766.775799 Eh
Sum of electronic and thermal Energies -766.757569 Eh
Sum of electronic and thermal Enthalpies -766.756625 Eh
Sum of electronic and thermal Free Energies -766.827583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4842 0.0000 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2688 -101.4232 -87.8467 0.0000 0.7086 0.0000

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