GENERAL INFO

Title: 000102759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1075.14018217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4359 -4.2670 -2.9128 5.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4755 -126.6422 -130.5076 -0.7595 2.9393 -0.8984

JOB |

Energies

Energy Value Units
SCF Done: -1075.14015550 Eh
Zero-point correction 0.403564 Eh
Thermal correction to Energy 0.426195 Eh
Thermal correction to Enthalpy 0.427140 Eh
Thermal correction to Gibbs Free Energy 0.347328 Eh
Sum of electronic and zero-point Energies -1074.736592 Eh
Sum of electronic and thermal Energies -1074.713960 Eh
Sum of electronic and thermal Enthalpies -1074.713016 Eh
Sum of electronic and thermal Free Energies -1074.792827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4169 -4.1641 -3.0732 5.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2534 -126.9729 -130.5217 -0.5045 2.7180 -0.9810

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