GENERAL INFO

Title: 000174468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104186
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: -1034.78869937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1001 -0.0491 0.0299 3.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5717 -127.3913 -131.0148 10.0745 1.2166 -2.5193

JOB |

Energies

Energy Value Units
SCF Done: -1034.78869702 Eh
Zero-point correction 0.352354 Eh
Thermal correction to Energy 0.373611 Eh
Thermal correction to Enthalpy 0.374555 Eh
Thermal correction to Gibbs Free Energy 0.304214 Eh
Sum of electronic and zero-point Energies -1034.436343 Eh
Sum of electronic and thermal Energies -1034.415086 Eh
Sum of electronic and thermal Enthalpies -1034.414142 Eh
Sum of electronic and thermal Free Energies -1034.484483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0966 0.0159 0.1497 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7037 -130.0791 -128.8798 -10.0425 3.8366 -2.3578

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