GENERAL INFO

Title: 000182028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 6
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: -1034.83395285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 5.8435 0.0526 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4271 -137.9160 -122.6829 -13.6929 1.2930 9.6495

JOB |

Energies

Energy Value Units
SCF Done: -1034.83398482 Eh
Zero-point correction 0.352351 Eh
Thermal correction to Energy 0.373038 Eh
Thermal correction to Enthalpy 0.373982 Eh
Thermal correction to Gibbs Free Energy 0.306306 Eh
Sum of electronic and zero-point Energies -1034.481634 Eh
Sum of electronic and thermal Energies -1034.460947 Eh
Sum of electronic and thermal Enthalpies -1034.460003 Eh
Sum of electronic and thermal Free Energies -1034.527679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0596 -5.9695 -0.4776 6.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6985 -139.3034 -124.5391 -11.7121 -1.2730 -11.4075

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