GENERAL INFO

Title: 000113546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87549
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: -769.350354079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8771 -0.3248 -0.3663 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8379 -88.8287 -94.8949 -5.1403 3.8477 -0.1913

JOB |

Energies

Energy Value Units
SCF Done: -769.350300759 Eh
Zero-point correction 0.317866 Eh
Thermal correction to Energy 0.337661 Eh
Thermal correction to Enthalpy 0.338605 Eh
Thermal correction to Gibbs Free Energy 0.263202 Eh
Sum of electronic and zero-point Energies -769.032435 Eh
Sum of electronic and thermal Energies -769.012640 Eh
Sum of electronic and thermal Enthalpies -769.011695 Eh
Sum of electronic and thermal Free Energies -769.087098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8781 -0.4520 0.1720 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8798 -90.1353 -93.6155 2.8679 5.8356 2.4923

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