GENERAL INFO

Title: 000172798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -807.481053929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1347 -0.4654 1.0738 3.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0028 -100.7742 -102.8875 -0.8012 -6.8983 -2.6187

JOB |

Energies

Energy Value Units
SCF Done: -807.480955713 Eh
Zero-point correction 0.323029 Eh
Thermal correction to Energy 0.342885 Eh
Thermal correction to Enthalpy 0.343829 Eh
Thermal correction to Gibbs Free Energy 0.270616 Eh
Sum of electronic and zero-point Energies -807.157927 Eh
Sum of electronic and thermal Energies -807.138071 Eh
Sum of electronic and thermal Enthalpies -807.137127 Eh
Sum of electronic and thermal Free Energies -807.210340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7927 0.6150 -1.7380 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1729 -103.8008 -98.5119 5.1578 -1.4030 -0.1617

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