GENERAL INFO

Title: 000122426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -959.919639657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 -3.9320 -0.0957 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7525 -118.0334 -116.4918 0.7185 -35.9000 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -959.919631678 Eh
Zero-point correction 0.359550 Eh
Thermal correction to Energy 0.383725 Eh
Thermal correction to Enthalpy 0.384669 Eh
Thermal correction to Gibbs Free Energy 0.297965 Eh
Sum of electronic and zero-point Energies -959.560081 Eh
Sum of electronic and thermal Energies -959.535906 Eh
Sum of electronic and thermal Enthalpies -959.534962 Eh
Sum of electronic and thermal Free Energies -959.621667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 3.9332 -0.0018 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4022 -118.3737 -115.8420 0.1596 36.4014 0.0263

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