GENERAL INFO

Title: 000076588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48750
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: -924.960775406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0080 0.8058 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2761 -135.3398 -116.0308 -16.5237 -0.1575 -0.2052

JOB |

Energies

Energy Value Units
SCF Done: -924.960774875 Eh
Zero-point correction 0.388881 Eh
Thermal correction to Energy 0.413789 Eh
Thermal correction to Enthalpy 0.414733 Eh
Thermal correction to Gibbs Free Energy 0.324950 Eh
Sum of electronic and zero-point Energies -924.571894 Eh
Sum of electronic and thermal Energies -924.546986 Eh
Sum of electronic and thermal Enthalpies -924.546042 Eh
Sum of electronic and thermal Free Energies -924.635825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0007 0.8059 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2650 -135.3530 -115.9791 -16.5110 -0.0123 -0.0080

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