GENERAL INFO

Title: 000008925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 5
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: -769.313460375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9138 0.1496 1.4430 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6131 -88.7225 -93.5287 -9.3205 1.7012 -0.1784

JOB |

Energies

Energy Value Units
SCF Done: -769.313442942 Eh
Zero-point correction 0.315941 Eh
Thermal correction to Energy 0.336314 Eh
Thermal correction to Enthalpy 0.337258 Eh
Thermal correction to Gibbs Free Energy 0.260594 Eh
Sum of electronic and zero-point Energies -768.997502 Eh
Sum of electronic and thermal Energies -768.977129 Eh
Sum of electronic and thermal Enthalpies -768.976185 Eh
Sum of electronic and thermal Free Energies -769.052849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9113 0.0259 1.4521 1.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5413 -88.8172 -93.5390 -9.3225 0.9027 0.2341

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