GENERAL INFO

Title: 000245438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152473
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: -767.058613060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 -2.7314 -1.6023 3.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4086 -94.4526 -88.5841 -6.8722 -2.1078 -4.7135

JOB |

Energies

Energy Value Units
SCF Done: -767.058632111 Eh
Zero-point correction 0.271900 Eh
Thermal correction to Energy 0.289972 Eh
Thermal correction to Enthalpy 0.290917 Eh
Thermal correction to Gibbs Free Energy 0.223899 Eh
Sum of electronic and zero-point Energies -766.786732 Eh
Sum of electronic and thermal Energies -766.768660 Eh
Sum of electronic and thermal Enthalpies -766.767715 Eh
Sum of electronic and thermal Free Energies -766.834734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3061 -2.6680 1.8563 3.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1264 -94.4708 -89.4784 4.2685 -0.0463 5.7301

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