GENERAL INFO

Title: 000292277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181225
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: -767.041725236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0947 -0.0051 1.9221 4.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9616 -78.7754 -94.7572 0.0168 3.3040 0.0721

JOB |

Energies

Energy Value Units
SCF Done: -767.041756304 Eh
Zero-point correction 0.270720 Eh
Thermal correction to Energy 0.289543 Eh
Thermal correction to Enthalpy 0.290488 Eh
Thermal correction to Gibbs Free Energy 0.221869 Eh
Sum of electronic and zero-point Energies -766.771036 Eh
Sum of electronic and thermal Energies -766.752213 Eh
Sum of electronic and thermal Enthalpies -766.751269 Eh
Sum of electronic and thermal Free Energies -766.819888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.6139 -3.6919 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7734 -85.8071 -96.4703 -0.0019 -0.0033 1.3383

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