GENERAL INFO

Title: 000116722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -926.227707302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 2.5780 0.0031 2.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4807 -118.2662 -130.9379 -0.0415 12.7328 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -926.227553907 Eh
Zero-point correction 0.414993 Eh
Thermal correction to Energy 0.436753 Eh
Thermal correction to Enthalpy 0.437698 Eh
Thermal correction to Gibbs Free Energy 0.362478 Eh
Sum of electronic and zero-point Energies -925.812561 Eh
Sum of electronic and thermal Energies -925.790801 Eh
Sum of electronic and thermal Enthalpies -925.789856 Eh
Sum of electronic and thermal Free Energies -925.865076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.5779 -0.0067 2.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0415 -119.6367 -134.3811 0.0084 -9.1257 0.0355

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