GENERAL INFO

Title: 000284597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O4
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: -925.042202738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9014 -2.4105 1.6335 3.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0064 -120.2862 -126.8606 3.1655 -4.6176 3.8881

JOB |

Energies

Energy Value Units
SCF Done: -925.042093726 Eh
Zero-point correction 0.391768 Eh
Thermal correction to Energy 0.413850 Eh
Thermal correction to Enthalpy 0.414794 Eh
Thermal correction to Gibbs Free Energy 0.341181 Eh
Sum of electronic and zero-point Energies -924.650326 Eh
Sum of electronic and thermal Energies -924.628243 Eh
Sum of electronic and thermal Enthalpies -924.627299 Eh
Sum of electronic and thermal Free Energies -924.700913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9647 2.6742 1.0426 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3977 -123.4438 -124.7964 3.6525 3.8880 -5.4539

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