GENERAL INFO

Title: 000119004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1074.05189690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3320 -0.0003 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0964 -121.0727 -135.6319 0.0022 9.8819 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1074.05189535 Eh
Zero-point correction 0.377992 Eh
Thermal correction to Energy 0.402529 Eh
Thermal correction to Enthalpy 0.403473 Eh
Thermal correction to Gibbs Free Energy 0.317548 Eh
Sum of electronic and zero-point Energies -1073.673904 Eh
Sum of electronic and thermal Energies -1073.649367 Eh
Sum of electronic and thermal Enthalpies -1073.648422 Eh
Sum of electronic and thermal Free Energies -1073.734348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3320 0.0002 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0149 -121.0560 -135.7134 0.0006 9.8006 -0.0002

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