GENERAL INFO

Title: 000100871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81197
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: -769.329218453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5798 0.5144 0.6369 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9348 -71.1698 -93.1631 4.2312 0.3983 -3.3760

JOB |

Energies

Energy Value Units
SCF Done: -769.329180367 Eh
Zero-point correction 0.315351 Eh
Thermal correction to Energy 0.334246 Eh
Thermal correction to Enthalpy 0.335190 Eh
Thermal correction to Gibbs Free Energy 0.264280 Eh
Sum of electronic and zero-point Energies -769.013829 Eh
Sum of electronic and thermal Energies -768.994935 Eh
Sum of electronic and thermal Enthalpies -768.993990 Eh
Sum of electronic and thermal Free Energies -769.064901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3428 -1.3889 0.6184 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6930 -74.2463 -93.1745 8.0889 0.4021 3.3126

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