GENERAL INFO

Title: 000101308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 4
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: -927.414713334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4998 1.8975 -2.9886 3.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5897 -120.9820 -131.6858 -6.0089 10.6769 8.1877

JOB |

Energies

Energy Value Units
SCF Done: -927.414696587 Eh
Zero-point correction 0.436047 Eh
Thermal correction to Energy 0.461550 Eh
Thermal correction to Enthalpy 0.462494 Eh
Thermal correction to Gibbs Free Energy 0.373928 Eh
Sum of electronic and zero-point Energies -926.978650 Eh
Sum of electronic and thermal Energies -926.953147 Eh
Sum of electronic and thermal Enthalpies -926.952203 Eh
Sum of electronic and thermal Free Energies -927.040769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4645 2.0911 -2.8748 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9518 -122.2959 -130.6473 -7.0094 10.7329 8.9792

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