GENERAL INFO

Title: 000194731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 7
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: -1108.78073976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2854 -1.8287 1.9484 3.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8120 -128.7174 -129.6060 4.7506 -0.3170 -1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1108.78079004 Eh
Zero-point correction 0.332692 Eh
Thermal correction to Energy 0.354709 Eh
Thermal correction to Enthalpy 0.355653 Eh
Thermal correction to Gibbs Free Energy 0.280806 Eh
Sum of electronic and zero-point Energies -1108.448098 Eh
Sum of electronic and thermal Energies -1108.426081 Eh
Sum of electronic and thermal Enthalpies -1108.425137 Eh
Sum of electronic and thermal Free Energies -1108.499984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3761 -0.9813 -2.3985 3.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3349 -129.6333 -128.7290 -4.2783 -0.9885 1.0999

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