GENERAL INFO

Title: 000093439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65196
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: -927.409287471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5451 -0.1997 2.9012 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6314 -119.7087 -128.5961 0.9590 4.2883 -0.8460

JOB |

Energies

Energy Value Units
SCF Done: -927.409264588 Eh
Zero-point correction 0.434035 Eh
Thermal correction to Energy 0.457896 Eh
Thermal correction to Enthalpy 0.458840 Eh
Thermal correction to Gibbs Free Energy 0.380483 Eh
Sum of electronic and zero-point Energies -926.975230 Eh
Sum of electronic and thermal Energies -926.951369 Eh
Sum of electronic and thermal Enthalpies -926.950425 Eh
Sum of electronic and thermal Free Energies -927.028781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 -0.6834 -2.8396 2.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4622 -119.6222 -128.9752 -0.1680 4.3744 -0.6284

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