GENERAL INFO

Title: 000158101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 8
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: -1225.53513901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 3.9741 0.7436 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8961 -135.9753 -139.7462 2.4082 3.0678 7.9074

JOB |

Energies

Energy Value Units
SCF Done: -1225.53518235 Eh
Zero-point correction 0.411755 Eh
Thermal correction to Energy 0.436280 Eh
Thermal correction to Enthalpy 0.437224 Eh
Thermal correction to Gibbs Free Energy 0.358136 Eh
Sum of electronic and zero-point Energies -1225.123427 Eh
Sum of electronic and thermal Energies -1225.098903 Eh
Sum of electronic and thermal Enthalpies -1225.097959 Eh
Sum of electronic and thermal Free Energies -1225.177046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9033 3.6496 -1.0519 4.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4029 -136.9725 -138.1051 -0.7013 1.7957 -8.5700

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