GENERAL INFO

Title: 000278259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O6
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: -1075.27612961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0218 -0.0306 2.1150 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3654 -131.5023 -133.8629 4.8072 4.1479 -3.0746

JOB |

Energies

Energy Value Units
SCF Done: -1075.27599035 Eh
Zero-point correction 0.404099 Eh
Thermal correction to Energy 0.425929 Eh
Thermal correction to Enthalpy 0.426873 Eh
Thermal correction to Gibbs Free Energy 0.352864 Eh
Sum of electronic and zero-point Energies -1074.871891 Eh
Sum of electronic and thermal Energies -1074.850061 Eh
Sum of electronic and thermal Enthalpies -1074.849117 Eh
Sum of electronic and thermal Free Energies -1074.923126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2117 -1.8719 0.7391 2.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8321 -130.4584 -132.5746 -1.8046 6.8026 2.0614

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