GENERAL INFO

Title: 000083079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -924.968223784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0001 0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7942 -127.9296 -122.0151 -32.9038 0.1065 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -924.968223702 Eh
Zero-point correction 0.390317 Eh
Thermal correction to Energy 0.414724 Eh
Thermal correction to Enthalpy 0.415669 Eh
Thermal correction to Gibbs Free Energy 0.329962 Eh
Sum of electronic and zero-point Energies -924.577906 Eh
Sum of electronic and thermal Energies -924.553499 Eh
Sum of electronic and thermal Enthalpies -924.552555 Eh
Sum of electronic and thermal Free Energies -924.638261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7507 -127.9732 -122.0150 32.9038 0.0110 0.0009

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