GENERAL INFO

Title: 000243203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O6
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: -999.187368769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1452 0.8062 1.6944 5.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2169 -113.7451 -121.4429 -8.1286 4.1572 2.1726

JOB |

Energies

Energy Value Units
SCF Done: -999.187326753 Eh
Zero-point correction 0.388000 Eh
Thermal correction to Energy 0.412926 Eh
Thermal correction to Enthalpy 0.413870 Eh
Thermal correction to Gibbs Free Energy 0.328878 Eh
Sum of electronic and zero-point Energies -998.799327 Eh
Sum of electronic and thermal Energies -998.774401 Eh
Sum of electronic and thermal Enthalpies -998.773456 Eh
Sum of electronic and thermal Free Energies -998.858449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8555 2.8738 -2.6213 5.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3531 -130.9695 -120.6290 13.1905 -3.0425 -0.5722

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