GENERAL INFO

Title: 000298300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O6
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: -842.133531928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 -0.3937 -0.4791 1.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3025 -111.2309 -93.5648 -12.9090 -1.6360 -4.8246

JOB |

Energies

Energy Value Units
SCF Done: -842.133526630 Eh
Zero-point correction 0.278093 Eh
Thermal correction to Energy 0.295507 Eh
Thermal correction to Enthalpy 0.296451 Eh
Thermal correction to Gibbs Free Energy 0.233464 Eh
Sum of electronic and zero-point Energies -841.855434 Eh
Sum of electronic and thermal Energies -841.838020 Eh
Sum of electronic and thermal Enthalpies -841.837076 Eh
Sum of electronic and thermal Free Energies -841.900063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 -0.3548 -0.4718 1.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2408 -112.3896 -93.4752 -11.5480 -1.2944 -4.7955

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