GENERAL INFO

Title: 000118220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -960.927310184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2478 -0.0354 0.5572 0.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1071 -112.2491 -113.0537 4.7095 0.3586 2.9606

JOB |

Energies

Energy Value Units
SCF Done: -960.927285426 Eh
Zero-point correction 0.375315 Eh
Thermal correction to Energy 0.399504 Eh
Thermal correction to Enthalpy 0.400448 Eh
Thermal correction to Gibbs Free Energy 0.322426 Eh
Sum of electronic and zero-point Energies -960.551971 Eh
Sum of electronic and thermal Energies -960.527782 Eh
Sum of electronic and thermal Enthalpies -960.526838 Eh
Sum of electronic and thermal Free Energies -960.604859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 0.2583 -0.4799 0.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3672 -109.4713 -115.8089 -4.3209 -1.9379 -0.7991

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